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CHEMDIV-ZINC04811766

 MMsINC code: MMs00958028
Type: Neutral
Formula: C24H28N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCCC)N(C1CCCCC1)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C24H28N2OS2/c1-2-3-15-28-24-25-22-20(23(27)26(24)17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)21(19)29-22/h7-9,12,17H,2-6,10-11,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=51.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.633 g/mol  logS: -8.54118  SlogP: 6.82294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432215  Sterimol/B1: 2.56825  Sterimol/B2: 3.4683  Sterimol/B3: 3.79276
  Sterimol/B4: 11.8137  Sterimol/L: 18.3481 
 
 Surface and Volume Properties
  Accessible surface: 709.662  Positive charged surface: 477.019  Negative charged surface: 232.643  Volume: 411.625
  Hydrophobic surface: 644.172  Hydrophilic surface: 65.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.