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ENAMINE-ZINC03432404

 MMsINC code: MMs01438451
Type: Neutral
Formula: C25H23N3OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2c3c(CC2C)cccc3)cc1)C
InChI:   InChI=1/C25H23N3OS/c1-16-7-12-21-23(13-16)30-25(27-21)18-8-10-20(11-9-18)26-24(29)15-28-17(2)14-19-5-3-4-6-22(19)28/h3-13,17H,14-15H2,1-2H3,(H,26,29)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=189.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -7.66449  SlogP: 5.66139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435113  Sterimol/B1: 4.21118  Sterimol/B2: 4.50848  Sterimol/B3: 5.14104
  Sterimol/B4: 5.3703  Sterimol/L: 21.4425 
 
 Surface and Volume Properties
  Accessible surface: 709.221  Positive charged surface: 419.115  Negative charged surface: 290.105  Volume: 398.875
  Hydrophobic surface: 628.517  Hydrophilic surface: 80.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.