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CHEMBRIDGE-ZINC01050867

 MMsINC code: MMs00653079
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(cc(n1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N4OS2/c1-11-4-6-14(7-5-11)15-9-24-18(21-15)22-16(23)10-25-17-19-12(2)8-13(3)20-17/h4-9H,10H2,1-3H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.87456  SlogP: 4.25616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400945  Sterimol/B1: 2.37805  Sterimol/B2: 2.5123  Sterimol/B3: 3.49465
  Sterimol/B4: 6.17807  Sterimol/L: 21.9725 
 
 Surface and Volume Properties
  Accessible surface: 664.776  Positive charged surface: 374.559  Negative charged surface: 290.217  Volume: 344.375
  Hydrophobic surface: 534.728  Hydrophilic surface: 130.048
 
 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.