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IFLAB-ZINC02720594

 MMsINC code: MMs02001747
Type: Neutral
Formula: C15H17N3OS
SMILES:   S(CCCC)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C15H17N3OS/c1-3-4-9-20-15-17-12-10-7-5-6-8-11(10)16-13(12)14(19)18(15)2/h5-8,16H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -4.62032  SlogP: 3.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016124  Sterimol/B1: 2.37496  Sterimol/B2: 2.50588  Sterimol/B3: 4.25385
  Sterimol/B4: 7.7876  Sterimol/L: 15.2866 
 
 Surface and Volume Properties
  Accessible surface: 540.306  Positive charged surface: 353.532  Negative charged surface: 180.516  Volume: 275.375
  Hydrophobic surface: 407.859  Hydrophilic surface: 132.447
 
 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.