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PUBCHEM-ZINC00711257

 MMsINC code: MMs02732009
Type: Neutral
Formula: C14H13NO2S
SMILES:   S1CC(NC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H13NO2S/c16-14(17)13-15-12(8-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=90.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.02055  SlogP: 2.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540764  Sterimol/B1: 2.73813  Sterimol/B2: 3.50533  Sterimol/B3: 4.00548
  Sterimol/B4: 5.88149  Sterimol/L: 13.8929 
 
 Surface and Volume Properties
  Accessible surface: 454.23  Positive charged surface: 231.641  Negative charged surface: 213.867  Volume: 238
  Hydrophobic surface: 305.459  Hydrophilic surface: 148.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02732010
PUBCHEM-ZINC00711257