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ENAMINE-ZINC06865413

 MMsINC code: MMs01707733
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C2(NC1=O)CCCC2)\C=C\c1ccccc1
InChI:   InChI=1/C20H26N4O4S/c25-18-20(9-4-5-10-20)21-19(26)24(18)16-22-11-13-23(14-12-22)29(27,28)15-8-17-6-2-1-3-7-17/h1-3,6-8,15H,4-5,9-14,16H2,(H,21,26)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -2.66715  SlogP: 1.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104166  Sterimol/B1: 2.72229  Sterimol/B2: 3.04792  Sterimol/B3: 6.08178
  Sterimol/B4: 7.93679  Sterimol/L: 17.559 
 
 Surface and Volume Properties
  Accessible surface: 673.824  Positive charged surface: 425.694  Negative charged surface: 248.13  Volume: 380.75
  Hydrophobic surface: 522.663  Hydrophilic surface: 151.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.