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PUBCHEM-ZINC01101085

 MMsINC code: MMs02770218
Type: Neutral
Formula: C26H22N2O2S
SMILES:   S1(=O)(=O)N(Cc2ccccc2)C(Nc2c1cccc2)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C26H22N2O2S/c29-31(30)24-12-5-4-11-23(24)27-26(28(31)17-18-7-2-1-3-8-18)22-16-15-20-14-13-19-9-6-10-21(22)25(19)20/h1-12,15-16,26-27H,13-14,17H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -7.38395  SlogP: 5.61544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209554  Sterimol/B1: 3.35574  Sterimol/B2: 4.0269  Sterimol/B3: 6.07073
  Sterimol/B4: 6.89447  Sterimol/L: 16.0807 
 
 Surface and Volume Properties
  Accessible surface: 631.05  Positive charged surface: 361.105  Negative charged surface: 262.16  Volume: 396.5
  Hydrophobic surface: 580.426  Hydrophilic surface: 50.624
 
 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.