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ENAMINE-ZINC02636544

 MMsINC code: MMs01265996
Type: Neutral
Formula: C20H20Cl2N2O5S
SMILES:   Clc1c(NC(=O)COC(=O)C2N(S(=O)(=O)c3ccc(cc3)C)CCC2)cccc1Cl
InChI:   InChI=1/C20H20Cl2N2O5S/c1-13-7-9-14(10-8-13)30(27,28)24-11-3-6-17(24)20(26)29-12-18(25)23-16-5-2-4-15(21)19(16)22/h2,4-5,7-10,17H,3,6,11-12H2,1H3,(H,23,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.361 g/mol  logS: -6.19792  SlogP: 3.63682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065857  Sterimol/B1: 2.13973  Sterimol/B2: 3.12545  Sterimol/B3: 5.60456
  Sterimol/B4: 8.48166  Sterimol/L: 20.5006 
 
 Surface and Volume Properties
  Accessible surface: 724.917  Positive charged surface: 371.553  Negative charged surface: 353.364  Volume: 393.125
  Hydrophobic surface: 612.635  Hydrophilic surface: 112.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.