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IBS-ZINC00499806

 MMsINC code: MMs01740637
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2CCCc2c2c1nc(SCc1ccc(OC)cc1)nc2N
InChI:   InChI=1/C17H17N3OS2/c1-21-11-7-5-10(6-8-11)9-22-17-19-15(18)14-12-3-2-4-13(12)23-16(14)20-17/h5-8H,2-4,9H2,1H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.59982  SlogP: 4.32944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033335  Sterimol/B1: 2.6309  Sterimol/B2: 4.25569  Sterimol/B3: 4.62575
  Sterimol/B4: 4.7294  Sterimol/L: 20.0362 
 
 Surface and Volume Properties
  Accessible surface: 590.289  Positive charged surface: 382.041  Negative charged surface: 202.859  Volume: 312.75
  Hydrophobic surface: 444.485  Hydrophilic surface: 145.804
 
 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.