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ENAMINE-ZINC03530111

 MMsINC code: MMs01493271
Type: Neutral
Formula: C25H23ClN2O5S
SMILES:   Clc1ccccc1NC(=O)COC(=O)CC1N(S(=O)(=O)c2ccccc2)CCc2c1cccc2
InChI:   InChI=1/C25H23ClN2O5S/c26-21-12-6-7-13-22(21)27-24(29)17-33-25(30)16-23-20-11-5-4-8-18(20)14-15-28(23)34(31,32)19-9-2-1-3-10-19/h1-13,23H,14-17H2,(H,27,29)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=127.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.987 g/mol  logS: -6.27102  SlogP: 4.29557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107636  Sterimol/B1: 2.18522  Sterimol/B2: 3.62127  Sterimol/B3: 4.56039
  Sterimol/B4: 11.7287  Sterimol/L: 16.686 
 
 Surface and Volume Properties
  Accessible surface: 744.866  Positive charged surface: 385.184  Negative charged surface: 359.682  Volume: 437.25
  Hydrophobic surface: 638.383  Hydrophilic surface: 106.483
 
 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.