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NCID-ZINC05883964

 MMsINC code: MMs02509576
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)=175.567 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: 0.141468  Sterimol/B1: 3.61429  Sterimol/B2: 3.98486  Sterimol/B3: 5.35375
  Sterimol/B4: 10.7088  Sterimol/L: 16.557 
 
 Surface and Volume Properties
  Accessible surface: 706.31  Positive charged surface: 396.564  Negative charged surface: 309.746  Volume: 479.375
  Hydrophobic surface: 637.362  Hydrophilic surface: 68.948
 
 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.