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COMGENEX-ZINC06870960

 MMsINC code: MMs01218544
Type: Neutral
Formula: C19H24N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCCC1)C
InChI:   InChI=1/C19H24N4OS/c1-3-20-18(24)16-8-6-15(7-9-16)13-25-19-21-14(2)12-17(22-19)23-10-4-5-11-23/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.25656  SlogP: 3.69362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424757  Sterimol/B1: 2.29647  Sterimol/B2: 3.84517  Sterimol/B3: 5.44046
  Sterimol/B4: 7.32977  Sterimol/L: 20.5251 
 
 Surface and Volume Properties
  Accessible surface: 673.401  Positive charged surface: 462.247  Negative charged surface: 211.154  Volume: 352
  Hydrophobic surface: 524.022  Hydrophilic surface: 149.379
 
 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.