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ASINEX-ZINC06679752

 MMsINC code: MMs00443752
Type: Neutral
Formula: C16H17ClN2O4S2
SMILES:   Clc1ccc(NC(=O)c2sc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChI:   InChI=1/C16H17ClN2O4S2/c1-11-15(25(21,22)19-6-8-23-9-7-19)10-14(24-11)16(20)18-13-4-2-12(17)3-5-13/h2-5,10H,6-9H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=82.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.907 g/mol  logS: -4.41426  SlogP: 2.98312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531994  Sterimol/B1: 2.51327  Sterimol/B2: 3.81744  Sterimol/B3: 3.89223
  Sterimol/B4: 6.99327  Sterimol/L: 19.0818 
 
 Surface and Volume Properties
  Accessible surface: 597.245  Positive charged surface: 307.761  Negative charged surface: 289.484  Volume: 332.375
  Hydrophobic surface: 491.459  Hydrophilic surface: 105.786
 
 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.