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ENAMINE-ZINC03544580

 MMsINC code: MMs01500023
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C20H22N2O5S/c1-14(19(23)22-12-11-15-7-4-5-10-18(15)22)27-20(24)16-8-6-9-17(13-16)28(25,26)21(2)3/h4-10,13-14H,11-12H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.08169  SlogP: 2.07147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319472  Sterimol/B1: 2.3708  Sterimol/B2: 2.5306  Sterimol/B3: 5.87932
  Sterimol/B4: 6.5764  Sterimol/L: 20.0732 
 
 Surface and Volume Properties
  Accessible surface: 658.689  Positive charged surface: 412.554  Negative charged surface: 246.135  Volume: 368.25
  Hydrophobic surface: 526.503  Hydrophilic surface: 132.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.