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ENAMINE-ZINC03265932

 MMsINC code: MMs01339645
Type: Neutral
Formula: C27H25N3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)cc1)C
InChI:   InChI=1/C27H25N3S/c1-18-9-14-22-24(17-18)31-26(29-22)19-10-12-20(13-11-19)28-16-15-25-27(2,3)21-7-5-6-8-23(21)30(25)4/h5-17H,1-4H3/b25-15-,28-16+

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Potential Energy
Epot(MMFF94)=142.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.584 g/mol  logS: -8.26694  SlogP: 7.28552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218319  Sterimol/B1: 3.52968  Sterimol/B2: 3.64687  Sterimol/B3: 4.15639
  Sterimol/B4: 6.20412  Sterimol/L: 22.8692 
 
 Surface and Volume Properties
  Accessible surface: 732.358  Positive charged surface: 430.668  Negative charged surface: 301.69  Volume: 424.875
  Hydrophobic surface: 656.572  Hydrophilic surface: 75.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.