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ENAMINE-ZINC00189111

 MMsINC code: MMs01226470
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(N\N=C\1/c2cc(ccc2NC/1=O)C)c1ccc(cc1)C
InChI:   InChI=1/C16H15N3O3S/c1-10-3-6-12(7-4-10)23(21,22)19-18-15-13-9-11(2)5-8-14(13)17-16(15)20/h3-9,19H,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.11021  SlogP: 1.93814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742756  Sterimol/B1: 2.54168  Sterimol/B2: 4.92511  Sterimol/B3: 5.01303
  Sterimol/B4: 6.05523  Sterimol/L: 16.0812 
 
 Surface and Volume Properties
  Accessible surface: 567.35  Positive charged surface: 294.503  Negative charged surface: 272.847  Volume: 290.125
  Hydrophobic surface: 400.299  Hydrophilic surface: 167.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.