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NCID-ZINC01711632

 MMsINC code: MMs02338613
Type: Neutral
Formula: C15H13NO3S
SMILES:   S(C(=O)Cc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C
InChI:   InChI=1/C15H13NO3S/c1-11-3-2-4-14(9-11)20-15(17)10-12-5-7-13(8-6-12)16(18)19/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=72.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -5.88711  SlogP: 3.76459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113756  Sterimol/B1: 2.2209  Sterimol/B2: 3.99094  Sterimol/B3: 4.19104
  Sterimol/B4: 6.39079  Sterimol/L: 15.013 
 
 Surface and Volume Properties
  Accessible surface: 524.256  Positive charged surface: 251.737  Negative charged surface: 272.518  Volume: 262.75
  Hydrophobic surface: 387.683  Hydrophilic surface: 136.573
 
 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.