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ENAMINE-ZINC03298569

 MMsINC code: MMs01357241
Type: Neutral
Formula: C26H26ClN3O6S
SMILES:   Clc1ccc(cc1)C=1NN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C(C
=1)c1occc1
InChI:   InChI=1/C26H26ClN3O6S/c1-3-29(4-2)37(33,34)21-13-9-19(10-14-21)26(32)36-17-25(31)30-23(24-6-5-15-35-24)16-22(28-30)18-7-11-20(27)12-8-18/h5-16,23,28H,3-4,17H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=113.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.028 g/mol  logS: -6.84033  SlogP: 4.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317424  Sterimol/B1: 3.01135  Sterimol/B2: 5.23302  Sterimol/B3: 5.51876
  Sterimol/B4: 7.83101  Sterimol/L: 23.5276 
 
 Surface and Volume Properties
  Accessible surface: 844.255  Positive charged surface: 433.486  Negative charged surface: 410.769  Volume: 483.625
  Hydrophobic surface: 657.774  Hydrophilic surface: 186.481
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.