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ENAMINE-ZINC06087439

 MMsINC code: MMs01655743
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(C)C1CCCCC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-15-8-10-16(11-9-15)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24(2)17-6-4-3-5-7-17/h8-11,13-14,17H,3-7,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.38477  SlogP: 4.63022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719476  Sterimol/B1: 2.08102  Sterimol/B2: 3.70347  Sterimol/B3: 4.26775
  Sterimol/B4: 10.0005  Sterimol/L: 16.8251 
 
 Surface and Volume Properties
  Accessible surface: 667.036  Positive charged surface: 429.644  Negative charged surface: 237.392  Volume: 379.75
  Hydrophobic surface: 589.123  Hydrophilic surface: 77.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.