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ENAMINE-ZINC02659981

 MMsINC code: MMs01281540
Type: Neutral
Formula: C25H24N4O4S2
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)NC(=O)NCCCC)c
c1
InChI:   InChI=1/C25H24N4O4S2/c1-2-3-14-26-25(31)29-35(32,33)18-12-10-17(11-13-18)27-24(30)20-16-22(23-9-6-15-34-23)28-21-8-5-4-7-19(20)21/h4-13,15-16H,2-3,14H2,1H3,(H,27,30)(H2,26,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.623 g/mol  logS: -7.27174  SlogP: 5.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324708  Sterimol/B1: 2.51578  Sterimol/B2: 4.2174  Sterimol/B3: 5.5167
  Sterimol/B4: 9.96475  Sterimol/L: 22.4377 
 
 Surface and Volume Properties
  Accessible surface: 819.49  Positive charged surface: 444.803  Negative charged surface: 368.447  Volume: 453.75
  Hydrophobic surface: 624.978  Hydrophilic surface: 194.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.