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AURORAFEINCHEMIE-ZINC02643970

 MMsINC code: MMs00455305
Type: Neutral
Formula: C15H20ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)C(NC(=O)C)C)cc1
InChI:   InChI=1/C15H20ClN3O4S/c1-11(17-12(2)20)15(21)18-7-9-19(10-8-18)24(22,23)14-5-3-13(16)4-6-14/h3-6,11H,7-10H2,1-2H3,(H,17,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.861 g/mol  logS: -2.75529  SlogP: 0.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109618  Sterimol/B1: 2.58115  Sterimol/B2: 3.35994  Sterimol/B3: 4.92307
  Sterimol/B4: 6.54277  Sterimol/L: 17.2079 
 
 Surface and Volume Properties
  Accessible surface: 595.163  Positive charged surface: 324.091  Negative charged surface: 271.072  Volume: 321.5
  Hydrophobic surface: 446.239  Hydrophilic surface: 148.924
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.