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CHEMBRIDGE-ZINC01077472

MMsINC code: MMs00659257

Type: Neutral
Formula: C18H18ClN5O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2C)-c2ccncc2)cc1C
InChI:   InChI=1/C18H18ClN5O2S/c1-11-8-14(15(26-3)9-13(11)19)21-16(25)10-27-18-23-22-17(24(18)2)12-4-6-20-7-5-12/h4-9H,10H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.894 g/mol  logS: -5.86962  SlogP: 3.93752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160175  Sterimol/B1: 2.05541  Sterimol/B2: 2.54867  Sterimol/B3: 3.74109
  Sterimol/B4: 8.81937  Sterimol/L: 20.8834 
 
 Surface and Volume Properties
  Accessible surface: 660.896  Positive charged surface: 429.361  Negative charged surface: 231.536  Volume: 356.625
  Hydrophobic surface: 526.864  Hydrophilic surface: 134.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.