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PUBCHEM-ZINC05218885

 MMsINC code: MMs03224836
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c2c(ncnc2Sc2ccccc2NC(=O)CN2CCOCC2)c(c1)C
InChI:   InChI=1/C19H20N4O2S2/c1-13-11-26-18-17(13)20-12-21-19(18)27-15-5-3-2-4-14(15)22-16(24)10-23-6-8-25-9-7-23/h2-5,11-12H,6-10H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -5.46542  SlogP: 3.42162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954965  Sterimol/B1: 2.39777  Sterimol/B2: 3.37696  Sterimol/B3: 5.18468
  Sterimol/B4: 10.8166  Sterimol/L: 15.2968 
 
 Surface and Volume Properties
  Accessible surface: 642.494  Positive charged surface: 425.54  Negative charged surface: 216.954  Volume: 361.75
  Hydrophobic surface: 530.54  Hydrophilic surface: 111.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03224837
PUBCHEM-ZINC05218885