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CHEMDIV-ZINC06818997

 MMsINC code: MMs01042506
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   Clc1cc(NC(=O)c2n(cc(S(=O)(=O)N3CCOCC3)c2)C)c(cc1)C
InChI:   InChI=1/C17H20ClN3O4S/c1-12-3-4-13(18)9-15(12)19-17(22)16-10-14(11-20(16)2)26(23,24)21-5-7-25-8-6-21/h3-4,9-11H,5-8H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=93.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -2.94482  SlogP: 2.61932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358083  Sterimol/B1: 2.91216  Sterimol/B2: 3.36733  Sterimol/B3: 4.09521
  Sterimol/B4: 7.99142  Sterimol/L: 17.3382 
 
 Surface and Volume Properties
  Accessible surface: 618.161  Positive charged surface: 365.099  Negative charged surface: 253.063  Volume: 343.25
  Hydrophobic surface: 502.575  Hydrophilic surface: 115.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.