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CHEMDIV-ZINC06802920

 MMsINC code: MMs01030027
Type: Neutral
Formula: C16H23N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NCCC
InChI:   InChI=1/C16H23N3O2S/c1-4-7-17-13(20)6-5-8-19-14(21)10-22-16-15(19)11(2)9-12(3)18-16/h9H,4-8,10H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -2.96344  SlogP: 2.44354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101257  Sterimol/B1: 4.03491  Sterimol/B2: 4.22022  Sterimol/B3: 5.12988
  Sterimol/B4: 6.30174  Sterimol/L: 17.3174 
 
 Surface and Volume Properties
  Accessible surface: 599.025  Positive charged surface: 401.972  Negative charged surface: 197.053  Volume: 314
  Hydrophobic surface: 438.481  Hydrophilic surface: 160.544
 
 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.