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IFLAB-ZINC02694993

 MMsINC code: MMs01994877
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C1CCCC1
InChI:   InChI=1/C17H21N3O3S2/c21-16(12-5-1-2-6-12)19-17-18-14-8-7-13(11-15(14)24-17)25(22,23)20-9-3-4-10-20/h7-8,11-12H,1-6,9-10H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=38.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.67906  SlogP: 3.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602054  Sterimol/B1: 2.52968  Sterimol/B2: 3.21479  Sterimol/B3: 5.09358
  Sterimol/B4: 6.4613  Sterimol/L: 18.5386 
 
 Surface and Volume Properties
  Accessible surface: 623.891  Positive charged surface: 403.81  Negative charged surface: 220.082  Volume: 335.375
  Hydrophobic surface: 500.08  Hydrophilic surface: 123.811
 
 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.