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CHEMBRIDGE-ZINC02994669

 MMsINC code: MMs00748073
Type: Neutral
Formula: C24H32N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCCC2)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C24H32N2O2S2/c1-24(2,3)16-10-11-17-19(15-16)30-22(25-21(27)18-9-8-14-29-18)20(17)23(28)26-12-6-4-5-7-13-26/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=105.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.664 g/mol  logS: -7.2723  SlogP: 6.22904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870226  Sterimol/B1: 4.11177  Sterimol/B2: 4.25023  Sterimol/B3: 6.02292
  Sterimol/B4: 7.12903  Sterimol/L: 18.1503 
 
 Surface and Volume Properties
  Accessible surface: 693.466  Positive charged surface: 423.188  Negative charged surface: 270.278  Volume: 429.625
  Hydrophobic surface: 586.572  Hydrophilic surface: 106.894
 
 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.