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ENAMINE-ZINC06607169

 MMsINC code: MMs01685279
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)Cc2ccc(cc2)-c2ccccc2)CC)CC1
InChI:   InChI=1/C22H26N2O4S/c1-2-24(15-21(25)23-20-12-13-29(27,28)16-20)22(26)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.87443  SlogP: 2.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469365  Sterimol/B1: 2.34714  Sterimol/B2: 3.50354  Sterimol/B3: 3.58354
  Sterimol/B4: 10.8586  Sterimol/L: 19.7798 
 
 Surface and Volume Properties
  Accessible surface: 707.434  Positive charged surface: 398.585  Negative charged surface: 297.086  Volume: 393.125
  Hydrophobic surface: 548.762  Hydrophilic surface: 158.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.