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COMGENEX-ZINC04589463

 MMsINC code: MMs01150110
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(Cc1ccccc1)C1=NC(=CC(=O)N1C)CCC
InChI:   InChI=1/C15H18N2OS/c1-3-7-13-10-14(18)17(2)15(16-13)19-11-12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.3995  SlogP: 3.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079497  Sterimol/B1: 2.07482  Sterimol/B2: 3.41596  Sterimol/B3: 3.8743
  Sterimol/B4: 9.29891  Sterimol/L: 14.8558 
 
 Surface and Volume Properties
  Accessible surface: 537.387  Positive charged surface: 349.35  Negative charged surface: 188.037  Volume: 274.25
  Hydrophobic surface: 432.871  Hydrophilic surface: 104.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.