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AURORAFEINCHEMIE-ZINC06667155

 MMsINC code: MMs00479615
Type: Ionized
Formula: C13H13N2O2S-
SMILES:   S=C1NC(C(C(=O)[O-])=C(N1)C)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O2S/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.61757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -4.05624  SlogP: 0.63322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156876  Sterimol/B1: 2.83316  Sterimol/B2: 4.51895  Sterimol/B3: 4.53326
  Sterimol/B4: 5.95477  Sterimol/L: 13.2441 
 
 Surface and Volume Properties
  Accessible surface: 471.989  Positive charged surface: 234.947  Negative charged surface: 237.041  Volume: 243.125
  Hydrophobic surface: 285.256  Hydrophilic surface: 186.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00479614
AURORAFEINCHEMIE-ZINC06667155