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ASINEX-ZINC01355612

 MMsINC code: MMs00244116
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1[nH]c(cn1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C18H20N4OS2/c1-18(2,3)14-10-24-17(21-14)22-15(23)11-25-16-19-9-13(20-16)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20)(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.39392  SlogP: 4.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121073  Sterimol/B1: 2.21158  Sterimol/B2: 3.60694  Sterimol/B3: 4.40848
  Sterimol/B4: 4.89203  Sterimol/L: 22.3429 
 
 Surface and Volume Properties
  Accessible surface: 650.877  Positive charged surface: 388.449  Negative charged surface: 262.428  Volume: 348.25
  Hydrophobic surface: 453.002  Hydrophilic surface: 197.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.