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MAYBRIDGE-ZINC00069813

 MMsINC code: MMs02127231
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(Cc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H13NO2S/c1-11-2-4-12(5-3-11)10-18-14-8-6-13(7-9-14)15(16)17/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -5.43833  SlogP: 4.46192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493934  Sterimol/B1: 3.6176  Sterimol/B2: 3.6182  Sterimol/B3: 3.81497
  Sterimol/B4: 3.90426  Sterimol/L: 17.0263 
 
 Surface and Volume Properties
  Accessible surface: 493.536  Positive charged surface: 227.247  Negative charged surface: 266.289  Volume: 245.75
  Hydrophobic surface: 376.743  Hydrophilic surface: 116.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.