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NCID-ZINC02044465

 MMsINC code: MMs02379537
Type: Neutral
Formula: C9H9ClN4S
SMILES:   Clc1ncnc2n(cnc12)C1SCCC1
InChI:   InChI=1/C9H9ClN4S/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.718 g/mol  logS: -3.83649  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695817  Sterimol/B1: 2.47119  Sterimol/B2: 3.1663  Sterimol/B3: 3.71766
  Sterimol/B4: 5.61724  Sterimol/L: 12.4956 
 
 Surface and Volume Properties
  Accessible surface: 406.269  Positive charged surface: 242.372  Negative charged surface: 163.897  Volume: 203.375
  Hydrophobic surface: 276.274  Hydrophilic surface: 129.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.