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PUBCHEM-ZINC00202782

 MMsINC code: MMs02639004
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S=C1N\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N1CCC
InChI:   InChI=1/C13H13N3O4S/c1-2-5-15-12(18)9(14-13(15)21)6-8-3-4-11(17)10(7-8)16(19)20/h3-4,6-7,17H,2,5H2,1H3,(H,14,21)/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.56598  SlogP: 1.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287405  Sterimol/B1: 2.41913  Sterimol/B2: 4.23893  Sterimol/B3: 4.446
  Sterimol/B4: 4.59241  Sterimol/L: 16.724 
 
 Surface and Volume Properties
  Accessible surface: 517.271  Positive charged surface: 251.488  Negative charged surface: 265.783  Volume: 264.625
  Hydrophobic surface: 256.122  Hydrophilic surface: 261.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.