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ENAMINE-ZINC03308741

 MMsINC code: MMs01362651
Type: Neutral
Formula: C25H28ClN5O5S
SMILES:   Clc1ccc(nc1C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(cc2C)C)CC1)=O)-n1nc
(cc1C)C
InChI:   InChI=1/C25H28ClN5O5S/c1-16-5-7-21(17(2)13-16)37(34,35)30-11-9-29(10-12-30)23(32)15-36-25(33)24-20(26)6-8-22(27-24)31-19(4)14-18(3)28-31/h5-8,13-14H,9-12,15H2,1-4H3

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Potential Energy
Epot(MMFF94)=169.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.048 g/mol  logS: -5.04534  SlogP: 2.84428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628689  Sterimol/B1: 2.10899  Sterimol/B2: 4.26788  Sterimol/B3: 7.72933
  Sterimol/B4: 7.97656  Sterimol/L: 22.9205 
 
 Surface and Volume Properties
  Accessible surface: 828.047  Positive charged surface: 481.548  Negative charged surface: 346.499  Volume: 478.875
  Hydrophobic surface: 684.514  Hydrophilic surface: 143.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.