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ENAMINE-ZINC03489043

 MMsINC code: MMs01470130
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1cc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccccc2)C(C)C)c(cc1)C
InChI:   InChI=1/C20H23ClN2O5S/c1-13(2)19(23-29(26,27)16-7-5-4-6-8-16)20(25)28-12-18(24)22-17-11-15(21)10-9-14(17)3/h4-11,13,19,23H,12H2,1-3H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -5.25297  SlogP: 3.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530712  Sterimol/B1: 2.59306  Sterimol/B2: 3.57087  Sterimol/B3: 5.4053
  Sterimol/B4: 7.73312  Sterimol/L: 19.0057 
 
 Surface and Volume Properties
  Accessible surface: 688.715  Positive charged surface: 352.371  Negative charged surface: 336.344  Volume: 387.25
  Hydrophobic surface: 522.67  Hydrophilic surface: 166.045
 
 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.