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ENAMINE-ZINC03433857

MMsINC code: MMs01439225

Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1ncc(S(=O)(=O)N2CC(N(CC2)c2cc(ccc2)C)C)cc1
InChI:   InChI=1/C17H20ClN3O2S/c1-13-4-3-5-15(10-13)21-9-8-20(12-14(21)2)24(22,23)16-6-7-17(18)19-11-16/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.885 g/mol  logS: -3.75757  SlogP: 2.94282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103005  Sterimol/B1: 2.51933  Sterimol/B2: 2.55808  Sterimol/B3: 5.62213
  Sterimol/B4: 5.63273  Sterimol/L: 17.8889 
 
 Surface and Volume Properties
  Accessible surface: 589.927  Positive charged surface: 327.96  Negative charged surface: 261.967  Volume: 328.625
  Hydrophobic surface: 488.797  Hydrophilic surface: 101.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.