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ASINEX-ZINC00796401

MMsINC code: MMs00167870

Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2ccncc2)ccc1
InChI:   InChI=1/C18H18ClN5OS/c1-2-10-24-17(13-6-8-20-9-7-13)22-23-18(24)26-12-16(25)21-15-5-3-4-14(19)11-15/h3-9,11H,2,10,12H2,1H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -6.18775  SlogP: 4.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120333  Sterimol/B1: 2.17109  Sterimol/B2: 2.69763  Sterimol/B3: 2.88135
  Sterimol/B4: 8.36958  Sterimol/L: 20.3746 
 
 Surface and Volume Properties
  Accessible surface: 650.175  Positive charged surface: 372.551  Negative charged surface: 277.624  Volume: 351
  Hydrophobic surface: 502.782  Hydrophilic surface: 147.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.