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NCID-ZINC05883959

 MMsINC code: MMs02509575
Type: Neutral
Formula: C32H28N2O2S
SMILES:   S(=O)(=O)(N1CCC2(c3c(N=C2\C=C\c2ccccc2)cccc3)C1c1ccccc1)c1cc
c(cc1)C
InChI:   InChI=1/C32H28N2O2S/c1-24-16-19-27(20-17-24)37(35,36)34-23-22-32(31(34)26-12-6-3-7-13-26)28-14-8-9-15-29(28)33-30(32)21-18-25-10-4-2-5-11-25/h2-21,31H,22-23H2,1H3/b21-18+/t31-,32+/m0/s1

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Potential Energy
Epot(MMFF94)=159.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.654 g/mol  logS: -8.34756  SlogP: 6.96372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862643  Sterimol/B1: 3.09513  Sterimol/B2: 3.58559  Sterimol/B3: 5.13111
  Sterimol/B4: 10.0646  Sterimol/L: 18.9265 
 
 Surface and Volume Properties
  Accessible surface: 737.856  Positive charged surface: 407.661  Negative charged surface: 330.195  Volume: 485
  Hydrophobic surface: 670.197  Hydrophilic surface: 67.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.