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ANALYTICONDISCOVERY-ZINC04222226

 MMsINC code: MMs00030658
Type: Neutral
Formula: C22H19N5O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4nccnc4)C3)C2=O)cc1
InChI:   InChI=1/C22H19N5O3S/c28-20(17-12-23-6-7-24-17)25-14-5-8-27-18(11-14)21(29)26-16-4-3-13(10-15(16)22(27)30)19-2-1-9-31-19/h1-4,6-7,9-10,12,14,18H,5,8,11H2,(H,25,28)(H,26,29)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.492 g/mol  logS: -3.95437  SlogP: 2.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571709  Sterimol/B1: 3.52513  Sterimol/B2: 3.56265  Sterimol/B3: 5.28375
  Sterimol/B4: 5.88809  Sterimol/L: 21.7771 
 
 Surface and Volume Properties
  Accessible surface: 670.62  Positive charged surface: 413.984  Negative charged surface: 256.636  Volume: 382.875
  Hydrophobic surface: 508.395  Hydrophilic surface: 162.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.