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NCID-ZINC01679057

 MMsINC code: MMs02313658
Type: Neutral
Formula: C11H13NO2S2
SMILES:   S(Cc1ccccc1)C(=S)NC(C(O)=O)C
InChI:   InChI=1/C11H13NO2S2/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=46.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -4.13686  SlogP: 2.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433427  Sterimol/B1: 2.19446  Sterimol/B2: 3.26521  Sterimol/B3: 4.08934
  Sterimol/B4: 5.03772  Sterimol/L: 15.9068 
 
 Surface and Volume Properties
  Accessible surface: 475.513  Positive charged surface: 246.226  Negative charged surface: 229.287  Volume: 233.625
  Hydrophobic surface: 263.456  Hydrophilic surface: 212.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02313659
NCID-ZINC01679057