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NCID-ZINC01618713

 MMsINC code: MMs02267400
Type: Neutral
Formula: C15H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(C)(C)C)C(=O)NCCC)cc1
InChI:   InChI=1/C15H23ClN2O3S/c1-5-10-17-14(19)18(11-15(2,3)4)22(20,21)13-8-6-12(16)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.879 g/mol  logS: -3.74108  SlogP: 3.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14442  Sterimol/B1: 2.3785  Sterimol/B2: 3.19426  Sterimol/B3: 4.6508
  Sterimol/B4: 9.0027  Sterimol/L: 14.7815 
 
 Surface and Volume Properties
  Accessible surface: 571.89  Positive charged surface: 316.872  Negative charged surface: 255.019  Volume: 317.5
  Hydrophobic surface: 446.992  Hydrophilic surface: 124.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.