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CHEMDIV-ZINC03074414

 MMsINC code: MMs00909601
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(=O)NCc1ccccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C14H15N3O2S/c1-10-7-12(18)17-14(16-10)20-9-13(19)15-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,19)(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.96107  SlogP: 1.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042847  Sterimol/B1: 1.98194  Sterimol/B2: 3.61708  Sterimol/B3: 3.61847
  Sterimol/B4: 7.11275  Sterimol/L: 17.106 
 
 Surface and Volume Properties
  Accessible surface: 550.814  Positive charged surface: 319.223  Negative charged surface: 231.591  Volume: 269.125
  Hydrophobic surface: 372.535  Hydrophilic surface: 178.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.