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PUBCHEM-ZINC05328370

 MMsINC code: MMs03240644
Type: Ionized
Formula: C16H13N4O2S-
SMILES:   S1C2C(N=C1N=Nc1ccc(N(C)C)cc1C(=O)[O-])=CC=C=C2
InChI:   InChI=1/C16H14N4O2S/c1-20(2)10-7-8-12(11(9-10)15(21)22)18-19-16-17-13-5-3-4-6-14(13)23-16/h3,5-9,14H,1-2H3,(H,21,22)/p-1/b19-18+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -4.40282  SlogP: 2.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228011  Sterimol/B1: 2.20804  Sterimol/B2: 2.72177  Sterimol/B3: 3.52933
  Sterimol/B4: 6.93223  Sterimol/L: 17.6873 
 
 Surface and Volume Properties
  Accessible surface: 569.794  Positive charged surface: 309.236  Negative charged surface: 260.558  Volume: 294.75
  Hydrophobic surface: 395.962  Hydrophilic surface: 173.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs03240643
PUBCHEM-ZINC05328370