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CHEMBRIDGE-ZINC02984653

 MMsINC code: MMs00745554
Type: Neutral
Formula: C13H12ClN5OS
SMILES:   Clc1ccc(OCCSc2[nH]c3ncnc(N)c3n2)cc1
InChI:   InChI=1/C13H12ClN5OS/c14-8-1-3-9(4-2-8)20-5-6-21-13-18-10-11(15)16-7-17-12(10)19-13/h1-4,7H,5-6H2,(H3,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.792 g/mol  logS: -5.70623  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451389  Sterimol/B1: 2.3743  Sterimol/B2: 2.37587  Sterimol/B3: 3.06306
  Sterimol/B4: 5.83001  Sterimol/L: 19.5892 
 
 Surface and Volume Properties
  Accessible surface: 549.674  Positive charged surface: 328.761  Negative charged surface: 220.912  Volume: 277.75
  Hydrophobic surface: 319.776  Hydrophilic surface: 229.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.