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PUBCHEM-ZINC00174774

 MMsINC code: MMs02636423
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S=C(Nc1ccccc1)NC(C(O)=O)CO
InChI:   InChI=1/C10H12N2O3S/c13-6-8(9(14)15)12-10(16)11-7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,14,15)(H2,11,12,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -2.43813  SlogP: 0.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869035  Sterimol/B1: 3.01885  Sterimol/B2: 3.5321  Sterimol/B3: 3.98106
  Sterimol/B4: 4.08862  Sterimol/L: 14.2309 
 
 Surface and Volume Properties
  Accessible surface: 446.158  Positive charged surface: 261.027  Negative charged surface: 185.131  Volume: 213.5
  Hydrophobic surface: 228.3  Hydrophilic surface: 217.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02636424
PUBCHEM-ZINC00174774