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PUBCHEM-ZINC00414341

 MMsINC code: MMs02678956
Type: Neutral
Formula: C14H13N5O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C14H13N5O2S/c1-21-9-4-2-8(3-5-9)10(20)6-22-14-18-11-12(15)16-7-17-13(11)19-14/h2-5,7H,6H2,1H3,(H3,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -5.27685  SlogP: 1.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480688  Sterimol/B1: 2.37579  Sterimol/B2: 2.37633  Sterimol/B3: 2.73887
  Sterimol/B4: 7.27466  Sterimol/L: 17.6049 
 
 Surface and Volume Properties
  Accessible surface: 549.81  Positive charged surface: 373.184  Negative charged surface: 176.625  Volume: 278.5
  Hydrophobic surface: 280.534  Hydrophilic surface: 269.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.