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ASINEX-ZINC00103371

 MMsINC code: MMs00075472
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2c(CCCCC2)c(C(=O)N(C)C)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H20N2O2S2/c1-19(2)17(21)14-11-7-4-3-5-8-12(11)23-16(14)18-15(20)13-9-6-10-22-13/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.77072  SlogP: 4.03254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670777  Sterimol/B1: 2.05328  Sterimol/B2: 3.59736  Sterimol/B3: 3.77309
  Sterimol/B4: 8.85367  Sterimol/L: 16.1932 
 
 Surface and Volume Properties
  Accessible surface: 566.588  Positive charged surface: 354.956  Negative charged surface: 211.631  Volume: 319.375
  Hydrophobic surface: 511.062  Hydrophilic surface: 55.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.