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COMGENEX-ZINC06727897

 MMsINC code: MMs01196123
Type: Neutral
Formula: C22H22N2O2S
SMILES:   s1ccnc1CN(C(=O)C1OCCC1)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H22N2O2S/c25-22(20-7-4-13-26-20)24(16-21-23-12-14-27-21)15-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-12,14,20H,4,7,13,15-16H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -5.01577  SlogP: 5.0507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050651  Sterimol/B1: 2.58341  Sterimol/B2: 4.52945  Sterimol/B3: 5.29084
  Sterimol/B4: 6.27302  Sterimol/L: 17.8654 
 
 Surface and Volume Properties
  Accessible surface: 624.559  Positive charged surface: 369.598  Negative charged surface: 243.682  Volume: 364.125
  Hydrophobic surface: 572.266  Hydrophilic surface: 52.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.