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ASINEX-ZINC04512883

 MMsINC code: MMs00347110
Type: Neutral
Formula: C14H14ClN5OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCc2oc(nn2)C)n1CC
InChI:   InChI=1/C14H14ClN5OS/c1-3-20-13(10-4-6-11(15)7-5-10)18-19-14(20)22-8-12-17-16-9(2)21-12/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.819 g/mol  logS: -6.12107  SlogP: 4.13492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280856  Sterimol/B1: 2.49555  Sterimol/B2: 2.74359  Sterimol/B3: 4.0397
  Sterimol/B4: 6.78228  Sterimol/L: 19.5526 
 
 Surface and Volume Properties
  Accessible surface: 568  Positive charged surface: 277.646  Negative charged surface: 290.354  Volume: 293.375
  Hydrophobic surface: 397.898  Hydrophilic surface: 170.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.