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PUBCHEM-ZINC06762540

 MMsINC code: MMs03855944
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(C(C)C)C(C)C)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C19H22N4O3S2/c1-12(2)23(13(3)4)28(25,26)15-7-8-16-17(10-15)27-19(21-16)22-18(24)14-6-5-9-20-11-14/h5-13H,1-4H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=76.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.60598  SlogP: 3.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424321  Sterimol/B1: 2.40352  Sterimol/B2: 2.94738  Sterimol/B3: 5.17804
  Sterimol/B4: 6.10712  Sterimol/L: 19.7777 
 
 Surface and Volume Properties
  Accessible surface: 639.46  Positive charged surface: 371.893  Negative charged surface: 267.567  Volume: 373.5
  Hydrophobic surface: 440.241  Hydrophilic surface: 199.219
 
 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: no related molecules available.