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OTAVA-ZINC06133472

 MMsINC code: MMs02604966
Type: Neutral
Formula: C26H18N2O3S
SMILES:   S(=O)(=O)(\N=C\1/C=C(Nc2ccccc2)C(=O)c2c/1cccc2)c1cc2c(cc1)cc
cc2
InChI:   InChI=1/C26H18N2O3S/c29-26-23-13-7-6-12-22(23)24(17-25(26)27-20-10-2-1-3-11-20)28-32(30,31)21-15-14-18-8-4-5-9-19(18)16-21/h1-17,27H/b28-24-

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Potential Energy
Epot(MMFF94)=190.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.507 g/mol  logS: -8.32531  SlogP: 5.2101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659428  Sterimol/B1: 2.619  Sterimol/B2: 3.1427  Sterimol/B3: 5.21408
  Sterimol/B4: 8.99623  Sterimol/L: 19.6132 
 
 Surface and Volume Properties
  Accessible surface: 691.346  Positive charged surface: 343.17  Negative charged surface: 337.037  Volume: 396.125
  Hydrophobic surface: 592.618  Hydrophilic surface: 98.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.