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PUBCHEM-ZINC02172846

 MMsINC code: MMs02880848
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S=C(Nc1ccc(NC(=O)C)cc1)NC(=O)\C=C\C
InChI:   InChI=1/C13H15N3O2S/c1-3-4-12(18)16-13(19)15-11-7-5-10(6-8-11)14-9(2)17/h3-8H,1-2H3,(H,14,17)(H2,15,16,18,19)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -4.08654  SlogP: 2.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015553  Sterimol/B1: 2.8652  Sterimol/B2: 3.00032  Sterimol/B3: 3.01456
  Sterimol/B4: 4.89822  Sterimol/L: 18.5993 
 
 Surface and Volume Properties
  Accessible surface: 530.1  Positive charged surface: 307.638  Negative charged surface: 222.462  Volume: 257.125
  Hydrophobic surface: 342.103  Hydrophilic surface: 187.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.