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ENAMINE-ZINC03419426

 MMsINC code: MMs01431000
Type: Neutral
Formula: C20H24ClN3O4S
SMILES:   Clc1ccc(cc1)CNC(=O)CN(C(=O)C(NS(=O)(=O)c1ccccc1)C)CC
InChI:   InChI=1/C20H24ClN3O4S/c1-3-24(14-19(25)22-13-16-9-11-17(21)12-10-16)20(26)15(2)23-29(27,28)18-7-5-4-6-8-18/h4-12,15,23H,3,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.948 g/mol  logS: -4.61862  SlogP: 2.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19327  Sterimol/B1: 2.16745  Sterimol/B2: 3.46836  Sterimol/B3: 5.65163
  Sterimol/B4: 10.2739  Sterimol/L: 15.9559 
 
 Surface and Volume Properties
  Accessible surface: 660.942  Positive charged surface: 335.869  Negative charged surface: 325.073  Volume: 394.375
  Hydrophobic surface: 490.008  Hydrophilic surface: 170.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.