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ASINEX-ZINC00884880

 MMsINC code: MMs00207601
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)CCC)c(cc1)C)cccc2
InChI:   InChI=1/C18H18N2OS/c1-3-6-17(21)19-15-11-13(10-9-12(15)2)18-20-14-7-4-5-8-16(14)22-18/h4-5,7-11H,3,6H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.84256  SlogP: 5.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123566  Sterimol/B1: 2.51582  Sterimol/B2: 2.7965  Sterimol/B3: 2.81025
  Sterimol/B4: 9.1963  Sterimol/L: 17.0201 
 
 Surface and Volume Properties
  Accessible surface: 587.253  Positive charged surface: 352.881  Negative charged surface: 234.372  Volume: 303.375
  Hydrophobic surface: 506.2  Hydrophilic surface: 81.053
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.