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CHEMDIV-ZINC03626021

 MMsINC code: MMs00911920
Type: Neutral
Formula: C25H32N2O2S
SMILES:   s1cccc1CC(=O)N(C1(CCCCC1)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H32N2O2S/c1-19-11-13-21(14-12-19)27(23(28)18-22-10-7-17-30-22)25(15-5-2-6-16-25)24(29)26-20-8-3-4-9-20/h7,10-14,17,20H,2-6,8-9,15-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.609 g/mol  logS: -6.19057  SlogP: 5.39389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.524209  Sterimol/B1: 2.16987  Sterimol/B2: 2.44621  Sterimol/B3: 8.80026
  Sterimol/B4: 11.7329  Sterimol/L: 13.4329 
 
 Surface and Volume Properties
  Accessible surface: 670.765  Positive charged surface: 424.039  Negative charged surface: 246.726  Volume: 425.125
  Hydrophobic surface: 640.619  Hydrophilic surface: 30.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.