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ENAMINE-ZINC02644765

 MMsINC code: MMs01271319
Type: Neutral
Formula: C17H19ClN2O4S
SMILES:   Clc1cc(C)c(OC(C(=O)NCc2ccc(S(=O)(=O)N)cc2)C)cc1
InChI:   InChI=1/C17H19ClN2O4S/c1-11-9-14(18)5-8-16(11)24-12(2)17(21)20-10-13-3-6-15(7-4-13)25(19,22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H2,19,22,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.868 g/mol  logS: -4.82431  SlogP: 2.64592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501866  Sterimol/B1: 1.97487  Sterimol/B2: 3.39539  Sterimol/B3: 4.35574
  Sterimol/B4: 6.80657  Sterimol/L: 20.0533 
 
 Surface and Volume Properties
  Accessible surface: 638.566  Positive charged surface: 327.128  Negative charged surface: 311.438  Volume: 333.5
  Hydrophobic surface: 440.716  Hydrophilic surface: 197.85
 
 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


MMs01271320
ENAMINE-ZINC02644765