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CHEMDIV-ZINC03025367

 MMsINC code: MMs00904266
Type: Neutral
Formula: C25H34N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCCCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H34N2O3S/c1-25(2,3)21-14-16-23(17-15-21)31(29,30)26-18-19-10-12-20(13-11-19)24(28)27-22-8-6-4-5-7-9-22/h10-17,22,26H,4-9,18H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.624 g/mol  logS: -7.14283  SlogP: 5.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350043  Sterimol/B1: 3.97938  Sterimol/B2: 4.02135  Sterimol/B3: 4.3829
  Sterimol/B4: 5.80643  Sterimol/L: 23.3961 
 
 Surface and Volume Properties
  Accessible surface: 762.897  Positive charged surface: 476.839  Negative charged surface: 286.059  Volume: 438.125
  Hydrophobic surface: 590.663  Hydrophilic surface: 172.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.