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PUBCHEM-ZINC00645184

 MMsINC code: MMs02719575
Type: Neutral
Formula: C16H13ClN4O3S
SMILES:   Clc1ccc(nc1)NC(=O)CSc1oc(nn1)-c1cc(OC)ccc1
InChI:   InChI=1/C16H13ClN4O3S/c1-23-12-4-2-3-10(7-12)15-20-21-16(24-15)25-9-14(22)19-13-6-5-11(17)8-18-13/h2-8H,9H2,1H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.824 g/mol  logS: -6.80927  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249348  Sterimol/B1: 2.38119  Sterimol/B2: 2.53152  Sterimol/B3: 2.56498
  Sterimol/B4: 5.64461  Sterimol/L: 22.8115 
 
 Surface and Volume Properties
  Accessible surface: 628.394  Positive charged surface: 345.493  Negative charged surface: 282.9  Volume: 319.125
  Hydrophobic surface: 455.453  Hydrophilic surface: 172.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.