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ENAMINE-ZINC06847009

 MMsINC code: MMs01704079
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(C(C(=O)N(C)C)c1ccccc1)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C19H19N3O2S/c1-13-9-7-8-12-15(13)17-20-21-19(24-17)25-16(18(23)22(2)3)14-10-5-4-6-11-14/h4-12,16H,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.28345  SlogP: 4.06212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654628  Sterimol/B1: 3.1293  Sterimol/B2: 3.70106  Sterimol/B3: 4.47704
  Sterimol/B4: 6.1834  Sterimol/L: 18.1062 
 
 Surface and Volume Properties
  Accessible surface: 616.665  Positive charged surface: 374.571  Negative charged surface: 242.094  Volume: 336.75
  Hydrophobic surface: 524.239  Hydrophilic surface: 92.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.