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ASINEX-ZINC00888482

 MMsINC code: MMs00208899
Type: Neutral
Formula: C18H16ClN3OS2
SMILES:   Clc1ccccc1NC(=O)CSc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C18H16ClN3OS2/c19-12-6-2-3-7-13(12)22-15(23)9-24-17-16-11-5-1-4-8-14(11)25-18(16)21-10-20-17/h2-3,6-7,10H,1,4-5,8-9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -7.70486  SlogP: 4.95424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178849  Sterimol/B1: 2.19516  Sterimol/B2: 2.73134  Sterimol/B3: 3.7266
  Sterimol/B4: 8.46145  Sterimol/L: 17.6457 
 
 Surface and Volume Properties
  Accessible surface: 609.049  Positive charged surface: 352.37  Negative charged surface: 251.261  Volume: 335.625
  Hydrophobic surface: 489.665  Hydrophilic surface: 119.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.