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PUBCHEM-ZINC02141671

 MMsINC code: MMs02876219
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(C(C)(C)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H13NO2S/c1-10(2,14-3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -3.79497  SlogP: 3.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970453  Sterimol/B1: 2.07702  Sterimol/B2: 3.60498  Sterimol/B3: 3.64303
  Sterimol/B4: 5.26241  Sterimol/L: 12.7534 
 
 Surface and Volume Properties
  Accessible surface: 402.296  Positive charged surface: 182.041  Negative charged surface: 220.254  Volume: 198.25
  Hydrophobic surface: 258.648  Hydrophilic surface: 143.648
 
 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.