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ANALYTICONDISCOVERY-ZINC04222249

 MMsINC code: MMs00030678
Type: Neutral
Formula: C23H23ClN4O3S
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4NCSC4)C3)C2=O)cc1
InChI:   InChI=1/C23H23ClN4O3S/c24-15-4-1-13(2-5-15)14-3-6-18-17(9-14)23(31)28-8-7-16(10-20(28)22(30)27-18)26-21(29)19-11-32-12-25-19/h1-6,9,16,19-20,25H,7-8,10-12H2,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.981 g/mol  logS: -6.27473  SlogP: 2.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366688  Sterimol/B1: 3.01364  Sterimol/B2: 4.48034  Sterimol/B3: 4.64573
  Sterimol/B4: 5.3276  Sterimol/L: 22.9756 
 
 Surface and Volume Properties
  Accessible surface: 721.009  Positive charged surface: 393.894  Negative charged surface: 316.045  Volume: 413.875
  Hydrophobic surface: 508.006  Hydrophilic surface: 213.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.