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PUBCHEM-ZINC06302714

 MMsINC code: MMs03667988
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NC1CCCCNC1=O
InChI:   InChI=1/C19H20N4O3S2/c1-11-5-4-7-14-16(11)23-19(26-14)28-10-15-21-13(9-27-15)18(25)22-12-6-2-3-8-20-17(12)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,20,24)(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.49362  SlogP: 3.54992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744677  Sterimol/B1: 2.05768  Sterimol/B2: 4.16126  Sterimol/B3: 6.4803
  Sterimol/B4: 6.57996  Sterimol/L: 18.9233 
 
 Surface and Volume Properties
  Accessible surface: 676.403  Positive charged surface: 392.536  Negative charged surface: 283.867  Volume: 365.125
  Hydrophobic surface: 499.122  Hydrophilic surface: 177.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.