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NCID-ZINC01645007

 MMsINC code: MMs02285993
Type: Neutral
Formula: C7H7ClN4S
SMILES:   Clc1nn(c2nc(SC)ncc12)C
InChI:   InChI=1/C7H7ClN4S/c1-12-6-4(5(8)11-12)3-9-7(10-6)13-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.68 g/mol  logS: -3.89766  SlogP: 2.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209432  Sterimol/B1: 2.28079  Sterimol/B2: 2.37563  Sterimol/B3: 2.51304
  Sterimol/B4: 7.23097  Sterimol/L: 11.9305 
 
 Surface and Volume Properties
  Accessible surface: 391.481  Positive charged surface: 214.88  Negative charged surface: 171.04  Volume: 180.25
  Hydrophobic surface: 294.106  Hydrophilic surface: 97.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.