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PUBCHEM-ZINC06205838

 MMsINC code: MMs03613562
Type: Neutral
Formula: C19H22N4O2S2
SMILES:   S1\C(=N\c2sc3c(n2)cccc3)\N(CC)C(=O)C1CC(=O)NC1CCCC1
InChI:   InChI=1/C19H22N4O2S2/c1-2-23-17(25)15(11-16(24)20-12-7-3-4-8-12)27-19(23)22-18-21-13-9-5-6-10-14(13)26-18/h5-6,9-10,12,15H,2-4,7-8,11H2,1H3,(H,20,24)/b22-19+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -5.78421  SlogP: 3.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361716  Sterimol/B1: 2.508  Sterimol/B2: 3.52069  Sterimol/B3: 3.52473
  Sterimol/B4: 6.08259  Sterimol/L: 20.4937 
 
 Surface and Volume Properties
  Accessible surface: 638.477  Positive charged surface: 382.277  Negative charged surface: 256.2  Volume: 364.5
  Hydrophobic surface: 481.904  Hydrophilic surface: 156.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.