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COMGENEX-ZINC04928582

 MMsINC code: MMs01170607
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1sccc1)CCOC
InChI:   InChI=1/C20H21ClN2O2S/c1-25-11-10-23(20(24)19-8-4-12-26-19)15-18-7-3-9-22(18)14-16-5-2-6-17(21)13-16/h2-9,12-13H,10-11,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -4.13457  SlogP: 5.0729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194417  Sterimol/B1: 2.00925  Sterimol/B2: 4.50263  Sterimol/B3: 5.71687
  Sterimol/B4: 6.75661  Sterimol/L: 15.634 
 
 Surface and Volume Properties
  Accessible surface: 579.703  Positive charged surface: 330.848  Negative charged surface: 248.854  Volume: 361.125
  Hydrophobic surface: 520.794  Hydrophilic surface: 58.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.