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PUBCHEM-ZINC03142209

 MMsINC code: MMs03000840
Type: Neutral
Formula: C10H9N3O4S
SMILES:   S1CC(=O)N(CNc2cc([N+](=O)[O-])ccc2)C1=O
InChI:   InChI=1/C10H9N3O4S/c14-9-5-18-10(15)12(9)6-11-7-2-1-3-8(4-7)13(16)17/h1-4,11H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -3.32764  SlogP: 1.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107746  Sterimol/B1: 2.56199  Sterimol/B2: 3.54319  Sterimol/B3: 4.12675
  Sterimol/B4: 6.01598  Sterimol/L: 13.8305 
 
 Surface and Volume Properties
  Accessible surface: 435.66  Positive charged surface: 199.656  Negative charged surface: 236.004  Volume: 214
  Hydrophobic surface: 204.724  Hydrophilic surface: 230.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.