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ENAMINE-ZINC06636739

 MMsINC code: MMs01688156
Type: Tautomer
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NCCCc1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c27-23(24-14-7-12-21-8-3-1-4-9-21)20-25-15-17-26(18-16-25)30(28,29)19-13-22-10-5-2-6-11-22/h1-6,8-11,13,19H,7,12,14-18,20H2,(H,24,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -3.76549  SlogP: 2.35367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479412  Sterimol/B1: 3.46824  Sterimol/B2: 4.44295  Sterimol/B3: 4.6791
  Sterimol/B4: 7.58421  Sterimol/L: 20.7442 
 
 Surface and Volume Properties
  Accessible surface: 759.746  Positive charged surface: 480.339  Negative charged surface: 279.407  Volume: 416.125
  Hydrophobic surface: 656.874  Hydrophilic surface: 102.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01688155
ENAMINE-ZINC06636739