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MAYBRIDGE-ZINC01037467

 MMsINC code: MMs02152209
Type: Neutral
Formula: C17H16ClN3O2S2
SMILES:   Clc1ccc(cc1)-c1c(C#N)c(sc1NC(=O)N1CCOCC1)SC
InChI:   InChI=1/C17H16ClN3O2S2/c1-24-16-13(10-19)14(11-2-4-12(18)5-3-11)15(25-16)20-17(22)21-6-8-23-9-7-21/h2-5H,6-9H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.919 g/mol  logS: -6.42295  SlogP: 4.52618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790331  Sterimol/B1: 2.34119  Sterimol/B2: 3.37342  Sterimol/B3: 3.55709
  Sterimol/B4: 12.8333  Sterimol/L: 14.79 
 
 Surface and Volume Properties
  Accessible surface: 610.024  Positive charged surface: 340.765  Negative charged surface: 269.259  Volume: 342
  Hydrophobic surface: 469.788  Hydrophilic surface: 140.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.