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PUBCHEM-ZINC02779029

 MMsINC code: MMs02923509
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S=C(NCc1ccc(cc1)C(O)=O)NCC=C
InChI:   InChI=1/C12H14N2O2S/c1-2-7-13-12(17)14-8-9-3-5-10(6-4-9)11(15)16/h2-6H,1,7-8H2,(H,15,16)(H2,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -3.0545  SlogP: 1.8013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637979  Sterimol/B1: 2.25283  Sterimol/B2: 3.47413  Sterimol/B3: 3.68602
  Sterimol/B4: 5.93302  Sterimol/L: 16.5382 
 
 Surface and Volume Properties
  Accessible surface: 496.373  Positive charged surface: 280.762  Negative charged surface: 215.612  Volume: 237.625
  Hydrophobic surface: 239.303  Hydrophilic surface: 257.07
 
 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


MMs02923510
PUBCHEM-ZINC02779029