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CHEMDIV-ZINC06495888

 MMsINC code: MMs00998825
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1c2c(N(CC(=O)NCCc3ccccc3)C(=O)CC1c1ccccc1)cccc2
InChI:   InChI=1/C25H24N2O2S/c28-24(26-16-15-19-9-3-1-4-10-19)18-27-21-13-7-8-14-22(21)30-23(17-25(27)29)20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.30298  SlogP: 4.71107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809367  Sterimol/B1: 2.75057  Sterimol/B2: 3.75334  Sterimol/B3: 5.95233
  Sterimol/B4: 7.4667  Sterimol/L: 19.9656 
 
 Surface and Volume Properties
  Accessible surface: 691.969  Positive charged surface: 401.824  Negative charged surface: 290.146  Volume: 404.125
  Hydrophobic surface: 595.743  Hydrophilic surface: 96.226
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.