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ENAMINE-ZINC03499347

 MMsINC code: MMs01475876
Type: Neutral
Formula: C17H17NO4S
SMILES:   S(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(cc1C)C
InChI:   InChI=1/C17H17NO4S/c1-11-3-4-16(12(2)5-11)23-9-14-7-15(18(19)20)6-13-8-21-10-22-17(13)14/h3-7H,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -5.61972  SlogP: 4.90324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108687  Sterimol/B1: 3.03113  Sterimol/B2: 5.29218  Sterimol/B3: 5.72641
  Sterimol/B4: 6.09176  Sterimol/L: 15.7595 
 
 Surface and Volume Properties
  Accessible surface: 566.466  Positive charged surface: 323.606  Negative charged surface: 242.861  Volume: 300.125
  Hydrophobic surface: 410.315  Hydrophilic surface: 156.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.