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PUBCHEM-ZINC00984101

 MMsINC code: MMs02749414
Type: Neutral
Formula: C10H8ClN3OS
SMILES:   Clc1cc(Oc2nc(SC)ncc2)cnc1
InChI:   InChI=1/C10H8ClN3OS/c1-16-10-13-3-2-9(14-10)15-8-4-7(11)5-12-6-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.713 g/mol  logS: -3.481  SlogP: 3.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923142  Sterimol/B1: 2.48784  Sterimol/B2: 3.1541  Sterimol/B3: 4.24257
  Sterimol/B4: 6.76404  Sterimol/L: 12.1646 
 
 Surface and Volume Properties
  Accessible surface: 449.558  Positive charged surface: 257.482  Negative charged surface: 192.077  Volume: 215.25
  Hydrophobic surface: 368.882  Hydrophilic surface: 80.676
 
 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.