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NIH-ZINC06492204

 MMsINC code: MMs02537214
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H23N3O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-12-4-5-15(14-22)19(23)21-13-16-6-2-3-11-20-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=56.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -2.49293  SlogP: 2.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457509  Sterimol/B1: 2.38147  Sterimol/B2: 3.86933  Sterimol/B3: 5.67823
  Sterimol/B4: 5.77502  Sterimol/L: 21.2395 
 
 Surface and Volume Properties
  Accessible surface: 659.533  Positive charged surface: 441.418  Negative charged surface: 218.114  Volume: 359.25
  Hydrophobic surface: 540.244  Hydrophilic surface: 119.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.