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PUBCHEM-ZINC04572889

 MMsINC code: MMs03136211
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H16N4O2S2/c1-12-4-5-16-14(7-12)23-19(25-16)27-11-17-22-15(10-26-17)18(24)21-9-13-3-2-6-20-8-13/h2-8,10H,9,11H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -5.39011  SlogP: 4.74282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431077  Sterimol/B1: 3.29416  Sterimol/B2: 4.56719  Sterimol/B3: 4.95269
  Sterimol/B4: 8.06934  Sterimol/L: 18.3864 
 
 Surface and Volume Properties
  Accessible surface: 685.246  Positive charged surface: 395.507  Negative charged surface: 289.739  Volume: 354.125
  Hydrophobic surface: 521.045  Hydrophilic surface: 164.201
 
 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.