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NCID-ZINC01646288

 MMsINC code: MMs02286929
Type: Neutral
Formula: C8H9ClN2S
SMILES:   Clc1nc(SC)nc2c1CCC2
InChI:   InChI=1/C8H9ClN2S/c1-12-8-10-6-4-2-3-5(6)7(9)11-8/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.18131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.693 g/mol  logS: -3.53002  SlogP: 2.34054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424134  Sterimol/B1: 2.67389  Sterimol/B2: 2.80488  Sterimol/B3: 3.59097
  Sterimol/B4: 5.22705  Sterimol/L: 12.2344 
 
 Surface and Volume Properties
  Accessible surface: 384.499  Positive charged surface: 200.041  Negative charged surface: 184.458  Volume: 175.75
  Hydrophobic surface: 300.129  Hydrophilic surface: 84.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.