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CHEMBRIDGE-ZINC04842916

 MMsINC code: MMs00800309
Type: Neutral
Formula: C15H16N2OS
SMILES:   s1c(C(=O)C)c(nc1N1CCCc2c1cccc2)C
InChI:   InChI=1/C15H16N2OS/c1-10-14(11(2)18)19-15(16-10)17-9-5-7-12-6-3-4-8-13(12)17/h3-4,6,8H,5,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -3.77174  SlogP: 3.73839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166656  Sterimol/B1: 2.42846  Sterimol/B2: 4.82694  Sterimol/B3: 5.199
  Sterimol/B4: 6.37302  Sterimol/L: 13.3618 
 
 Surface and Volume Properties
  Accessible surface: 499.018  Positive charged surface: 303.372  Negative charged surface: 195.646  Volume: 261
  Hydrophobic surface: 449.323  Hydrophilic surface: 49.695
 
 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.