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ENAMINE-ZINC03456216

 MMsINC code: MMs01454144
Type: Neutral
Formula: C23H28ClN3O5S
SMILES:   Clc1ccc(cc1)CNC(=O)CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)CC
InChI:   InChI=1/C23H28ClN3O5S/c1-3-26(16-22(28)25-15-18-5-7-19(24)8-6-18)23(29)21-14-20(9-4-17(21)2)33(30,31)27-10-12-32-13-11-27/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.012 g/mol  logS: -5.10595  SlogP: 2.71422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628961  Sterimol/B1: 2.12699  Sterimol/B2: 5.97893  Sterimol/B3: 6.38872
  Sterimol/B4: 6.91024  Sterimol/L: 21.9382 
 
 Surface and Volume Properties
  Accessible surface: 760.963  Positive charged surface: 451.203  Negative charged surface: 309.76  Volume: 444.125
  Hydrophobic surface: 603.344  Hydrophilic surface: 157.619
 
 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.