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ASINEX-ZINC00907603

 MMsINC code: MMs00215565
Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC)-c2ccncc2)ccc1C
InChI:   InChI=1/C18H18ClN5OS/c1-3-24-17(13-6-8-20-9-7-13)22-23-18(24)26-11-16(25)21-14-5-4-12(2)15(19)10-14/h4-10H,3,11H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -6.14645  SlogP: 4.31902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100082  Sterimol/B1: 2.26079  Sterimol/B2: 2.47809  Sterimol/B3: 3.36374
  Sterimol/B4: 6.84588  Sterimol/L: 20.6919 
 
 Surface and Volume Properties
  Accessible surface: 648.056  Positive charged surface: 379.845  Negative charged surface: 268.211  Volume: 348.125
  Hydrophobic surface: 502.879  Hydrophilic surface: 145.177
 
 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.