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ENAMINE-ZINC06882130

MMsINC code: MMs01710713

Type: Tautomer
Formula: C16H24ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(CC)C)ccc1
InChI:   InChI=1/C16H24ClN3O3S/c1-3-13(2)18-16(21)12-19-7-9-20(10-8-19)24(22,23)15-6-4-5-14(17)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.905 g/mol  logS: -3.10822  SlogP: 1.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685673  Sterimol/B1: 2.49354  Sterimol/B2: 3.57483  Sterimol/B3: 5.25884
  Sterimol/B4: 5.90831  Sterimol/L: 18.2424 
 
 Surface and Volume Properties
  Accessible surface: 627.424  Positive charged surface: 383.452  Negative charged surface: 243.972  Volume: 341.125
  Hydrophobic surface: 498.502  Hydrophilic surface: 128.922
 
 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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MMs01710712
ENAMINE-ZINC06882130