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ENAMINE-ZINC03433443

 MMsINC code: MMs01438944
Type: Neutral
Formula: C20H21ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H21ClN2O5S/c1-22-29(26,27)18-11-14(9-10-16(18)21)20(25)28-12-19(24)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-3,5,7,9-11,17,22H,4,6,8,12H2,1H3,(H,23,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.916 g/mol  logS: -5.18021  SlogP: 2.69417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479456  Sterimol/B1: 2.48923  Sterimol/B2: 4.07433  Sterimol/B3: 6.03731
  Sterimol/B4: 6.11114  Sterimol/L: 19.227 
 
 Surface and Volume Properties
  Accessible surface: 682.411  Positive charged surface: 399.347  Negative charged surface: 283.064  Volume: 376.875
  Hydrophobic surface: 525.319  Hydrophilic surface: 157.092
 
 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.