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ENAMINE-ZINC03204957

 MMsINC code: MMs01305542
Type: Neutral
Formula: C21H26ClN3O5S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C21H26ClN3O5S2/c1-3-24(4-2)32(29,30)18-11-12-20(22)19(15-18)21(26)23-16-7-9-17(10-8-16)31(27,28)25-13-5-6-14-25/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.04 g/mol  logS: -5.12308  SlogP: 3.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496256  Sterimol/B1: 2.81759  Sterimol/B2: 2.95159  Sterimol/B3: 5.58982
  Sterimol/B4: 8.33499  Sterimol/L: 20.5679 
 
 Surface and Volume Properties
  Accessible surface: 729.011  Positive charged surface: 413.324  Negative charged surface: 315.687  Volume: 431.75
  Hydrophobic surface: 553.274  Hydrophilic surface: 175.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.