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ASINEX-ZINC00818843

 MMsINC code: MMs00180118
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1nc(cc(n1)C)C)Cc1ccccc1
InChI:   InChI=1/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -5.96131  SlogP: 3.87151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400704  Sterimol/B1: 1.969  Sterimol/B2: 3.7719  Sterimol/B3: 4.49469
  Sterimol/B4: 6.98059  Sterimol/L: 20.177 
 
 Surface and Volume Properties
  Accessible surface: 656.297  Positive charged surface: 396.497  Negative charged surface: 259.8  Volume: 343
  Hydrophobic surface: 528.841  Hydrophilic surface: 127.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.