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CHEMDIV-ZINC06728221

 MMsINC code: MMs01002823
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCC(CC2)C)c1NC(=O)c1ccccc1C)C
InChI:   InChI=1/C24H30N2O2S/c1-15-10-12-26(13-11-15)24(28)21-19-9-8-16(2)14-20(19)29-23(21)25-22(27)18-7-5-4-6-17(18)3/h4-7,15-16H,8-14H2,1-3H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.70734  SlogP: 5.30566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921127  Sterimol/B1: 2.33419  Sterimol/B2: 3.41742  Sterimol/B3: 5.02261
  Sterimol/B4: 11.2934  Sterimol/L: 17.3418 
 
 Surface and Volume Properties
  Accessible surface: 675.923  Positive charged surface: 458.036  Negative charged surface: 217.886  Volume: 407.5
  Hydrophobic surface: 594.091  Hydrophilic surface: 81.832
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.