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ENAMINE-ZINC03383834

 MMsINC code: MMs01408850
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1ccc(NC(=O)CSCC(OCC(=O)NC(C)c2ccccc2)=O)cc1
InChI:   InChI=1/C20H21ClN2O4S/c1-14(15-5-3-2-4-6-15)22-18(24)11-27-20(26)13-28-12-19(25)23-17-9-7-16(21)8-10-17/h2-10,14H,11-13H2,1H3,(H,22,24)(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -5.98899  SlogP: 3.5278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156348  Sterimol/B1: 2.16396  Sterimol/B2: 2.36891  Sterimol/B3: 4.83865
  Sterimol/B4: 6.23343  Sterimol/L: 25.351 
 
 Surface and Volume Properties
  Accessible surface: 738.439  Positive charged surface: 403.114  Negative charged surface: 335.325  Volume: 380.375
  Hydrophobic surface: 561.341  Hydrophilic surface: 177.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.