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ENAMINE-ZINC03310041

 MMsINC code: MMs01363296
Type: Neutral
Formula: C20H22ClN3O5S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C20H22ClN3O5S2/c21-14-6-5-12(11-16(14)31(27,28)24-7-9-29-10-8-24)19(26)23-20-17(18(22)25)13-3-1-2-4-15(13)30-20/h5-6,11H,1-4,7-10H2,(H2,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=96.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.997 g/mol  logS: -5.60014  SlogP: 2.65234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293067  Sterimol/B1: 3.33602  Sterimol/B2: 3.76695  Sterimol/B3: 4.08097
  Sterimol/B4: 6.67715  Sterimol/L: 20.1603 
 
 Surface and Volume Properties
  Accessible surface: 692.611  Positive charged surface: 433.34  Negative charged surface: 259.271  Volume: 399.625
  Hydrophobic surface: 505.498  Hydrophilic surface: 187.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.