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ANALYTICONDISCOVERY-ZINC03839509

 MMsINC code: MMs00026621
Type: Neutral
Formula: C24H21ClN4O3S
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)c3sc(nc3C)C)C2=O)cc1
InChI:   InChI=1/C24H21ClN4O3S/c1-12-21(33-13(2)26-12)23(31)28-19-9-10-29-20(19)22(30)27-18-8-5-15(11-17(18)24(29)32)14-3-6-16(25)7-4-14/h3-8,11,19-20H,9-10H2,1-2H3,(H,27,30)(H,28,31)/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=125.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.976 g/mol  logS: -6.55593  SlogP: 4.04554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798205  Sterimol/B1: 3.3476  Sterimol/B2: 5.20595  Sterimol/B3: 5.46939
  Sterimol/B4: 6.81765  Sterimol/L: 20.4354 
 
 Surface and Volume Properties
  Accessible surface: 739.198  Positive charged surface: 374.502  Negative charged surface: 354.339  Volume: 421.5
  Hydrophobic surface: 608.226  Hydrophilic surface: 130.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.