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PUBCHEM-ZINC00874365

 MMsINC code: MMs02740474
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)Nc1ccc(cc1)C
InChI:   InChI=1/C15H14N2O2S/c1-10-2-6-12(7-3-10)16-15(20)17-13-8-4-11(5-9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.91201  SlogP: 3.50212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229982  Sterimol/B1: 2.35325  Sterimol/B2: 2.74013  Sterimol/B3: 3.19922
  Sterimol/B4: 5.46413  Sterimol/L: 16.9185 
 
 Surface and Volume Properties
  Accessible surface: 513.459  Positive charged surface: 289.887  Negative charged surface: 223.573  Volume: 264.125
  Hydrophobic surface: 334.055  Hydrophilic surface: 179.404
 
 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


MMs02740475
PUBCHEM-ZINC00874365