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PUBCHEM-ZINC01100228

 MMsINC code: MMs02770068
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C21H21N3O3S/c1-15-7-6-8-16(2)20(15)24-28(26,27)19-13-11-18(12-14-19)23-21(25)22-17-9-4-3-5-10-17/h3-14,24H,1-2H3,(H2,22,23,25)

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Potential Energy
Epot(MMFF94)=88.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.23483  SlogP: 4.74824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886032  Sterimol/B1: 2.76745  Sterimol/B2: 3.49408  Sterimol/B3: 5.28808
  Sterimol/B4: 6.08642  Sterimol/L: 18.6168 
 
 Surface and Volume Properties
  Accessible surface: 639.686  Positive charged surface: 364.691  Negative charged surface: 274.995  Volume: 362.625
  Hydrophobic surface: 515.421  Hydrophilic surface: 124.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.