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CHEMDIV-ZINC06806378

 MMsINC code: MMs01033713
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c(C(=O)Nc2cc(ccc2C)C)c(nc1-n1cccc1)C
InChI:   InChI=1/C17H17N3OS/c1-11-6-7-12(2)14(10-11)19-16(21)15-13(3)18-17(22-15)20-8-4-5-9-20/h4-10H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.08803  SlogP: 4.11136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213739  Sterimol/B1: 2.1501  Sterimol/B2: 3.41798  Sterimol/B3: 4.06083
  Sterimol/B4: 6.95242  Sterimol/L: 17.3071 
 
 Surface and Volume Properties
  Accessible surface: 568.296  Positive charged surface: 316.384  Negative charged surface: 251.912  Volume: 300.5
  Hydrophobic surface: 490.237  Hydrophilic surface: 78.059
 
 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.