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ENAMINE-ZINC03380592

 MMsINC code: MMs01406638
Type: Neutral
Formula: C20H19Cl2N3O5S
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)COC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C20H19Cl2N3O5S/c1-12(24-19-15-4-2-3-5-17(15)31(28,29)25-19)20(27)30-11-18(26)23-9-8-13-6-7-14(21)10-16(13)22/h2-7,10,12H,8-9,11H2,1H3,(H,23,26)(H,24,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.36 g/mol  logS: -6.23313  SlogP: 2.32247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278332  Sterimol/B1: 2.19441  Sterimol/B2: 3.69418  Sterimol/B3: 5.69511
  Sterimol/B4: 6.62832  Sterimol/L: 24.5198 
 
 Surface and Volume Properties
  Accessible surface: 749.271  Positive charged surface: 344.264  Negative charged surface: 405.007  Volume: 400.625
  Hydrophobic surface: 542.054  Hydrophilic surface: 207.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.