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PUBCHEM-ZINC02029940

 MMsINC code: MMs02858795
Type: Neutral
Formula: C13H13N5O4S
SMILES:   S1\C(=N\C(=O)c2ccncc2)\N(C=C1[N+](=O)[O-])CC(=O)N(C)C
InChI:   InChI=1/C13H13N5O4S/c1-16(2)10(19)7-17-8-11(18(21)22)23-13(17)15-12(20)9-3-5-14-6-4-9/h3-6,8H,7H2,1-2H3/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.344 g/mol  logS: -2.4713  SlogP: 0.7904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15553  Sterimol/B1: 2.1759  Sterimol/B2: 3.28912  Sterimol/B3: 4.15275
  Sterimol/B4: 10.0189  Sterimol/L: 13.8799 
 
 Surface and Volume Properties
  Accessible surface: 514.215  Positive charged surface: 298.096  Negative charged surface: 216.119  Volume: 279.25
  Hydrophobic surface: 296.798  Hydrophilic surface: 217.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.