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ENAMINE-ZINC05578258

 MMsINC code: MMs01625251
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c2cc(NC(=O)C3CC(=O)N(C3)Cc3ccccc3)ccc2nc1C
InChI:   InChI=1/C20H19N3O2S/c1-13-21-17-8-7-16(10-18(17)26-13)22-20(25)15-9-19(24)23(12-15)11-14-5-3-2-4-6-14/h2-8,10,15H,9,11-12H2,1H3,(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -3.88609  SlogP: 3.85832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383152  Sterimol/B1: 2.91853  Sterimol/B2: 3.54058  Sterimol/B3: 3.94497
  Sterimol/B4: 6.24489  Sterimol/L: 19.7243 
 
 Surface and Volume Properties
  Accessible surface: 634.42  Positive charged surface: 374.702  Negative charged surface: 259.718  Volume: 341.75
  Hydrophobic surface: 532.39  Hydrophilic surface: 102.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.