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PUBCHEM-ZINC02760501

 MMsINC code: MMs02918397
Type: Neutral
Formula: C28H26N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C28H26N2O3S/c31-28(27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)29-17-19-30(20-18-29)34(32,33)26-16-15-22-9-7-8-14-25(22)21-26/h1-16,21,27H,17-20H2

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Potential Energy
Epot(MMFF94)=141.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.593 g/mol  logS: -6.86357  SlogP: 4.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992536  Sterimol/B1: 2.21629  Sterimol/B2: 3.64922  Sterimol/B3: 4.86501
  Sterimol/B4: 9.2971  Sterimol/L: 19.0581 
 
 Surface and Volume Properties
  Accessible surface: 735.904  Positive charged surface: 411.049  Negative charged surface: 314.019  Volume: 444.5
  Hydrophobic surface: 663.301  Hydrophilic surface: 72.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.