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KEYORGANICS-ZINC00394337

 MMsINC code: MMs02093495
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S=C(Nc1ccccc1)NCC(O)=O
InChI:   InChI=1/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)

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Potential Energy
Epot(MMFF94)=63.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.64067  SlogP: 1.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244258  Sterimol/B1: 2.63461  Sterimol/B2: 3.20897  Sterimol/B3: 3.41713
  Sterimol/B4: 4.24762  Sterimol/L: 14.4352 
 
 Surface and Volume Properties
  Accessible surface: 407.548  Positive charged surface: 228.39  Negative charged surface: 179.158  Volume: 189
  Hydrophobic surface: 211.124  Hydrophilic surface: 196.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02093496
KEYORGANICS-ZINC00394337