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ENAMINE-ZINC03258373

 MMsINC code: MMs01335106
Type: Neutral
Formula: C10H7NO5S
SMILES:   s1cccc1COC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7NO5S/c12-10(15-6-7-2-1-5-17-7)8-3-4-9(16-8)11(13)14/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.234 g/mol  logS: -4.19424  SlogP: 2.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428491  Sterimol/B1: 2.79477  Sterimol/B2: 4.04755  Sterimol/B3: 4.42253
  Sterimol/B4: 5.31673  Sterimol/L: 14.1138 
 
 Surface and Volume Properties
  Accessible surface: 455.128  Positive charged surface: 179.416  Negative charged surface: 275.712  Volume: 203
  Hydrophobic surface: 291.604  Hydrophilic surface: 163.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.