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PUBCHEM-ZINC05674754

 MMsINC code: MMs03343503
Type: Ionized
Formula: C14H16N3O2S2-
SMILES:   S(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C(=S)N(C)C
InChI:   InChI=1/C14H17N3O2S2/c1-17(2)14(20)21-16-12(13(18)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15-16H,7H2,1-2H3,(H,18,19)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -4.24971  SlogP: 0.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135358  Sterimol/B1: 3.44025  Sterimol/B2: 4.23817  Sterimol/B3: 4.36644
  Sterimol/B4: 6.46933  Sterimol/L: 15.3881 
 
 Surface and Volume Properties
  Accessible surface: 564.444  Positive charged surface: 328.97  Negative charged surface: 232.266  Volume: 294.625
  Hydrophobic surface: 372.535  Hydrophilic surface: 191.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03343502
PUBCHEM-ZINC05674754