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ENAMINE-ZINC03489124

 MMsINC code: MMs01470198
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1cc(ccc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C)C
InChI:   InChI=1/C20H23ClN2O5S/c1-13(2)19(23-29(26,27)15-7-5-4-6-8-15)20(25)28-12-18(24)22-17-10-9-14(3)11-16(17)21/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)=81.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -5.56642  SlogP: 3.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663418  Sterimol/B1: 3.6717  Sterimol/B2: 4.0554  Sterimol/B3: 5.23643
  Sterimol/B4: 6.33762  Sterimol/L: 20.0262 
 
 Surface and Volume Properties
  Accessible surface: 696.748  Positive charged surface: 365.473  Negative charged surface: 331.275  Volume: 390.375
  Hydrophobic surface: 531.105  Hydrophilic surface: 165.643
 
 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.