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IFLAB-ZINC02723360

 MMsINC code: MMs02002461
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1cc(nc1NC(=O)CSCC(=O)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C17H19N3O3S2/c21-15(11-24-12-16(22)20-6-8-23-9-7-20)19-17-18-14(10-25-17)13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=99.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -4.80346  SlogP: 2.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928324  Sterimol/B1: 3.03978  Sterimol/B2: 3.06044  Sterimol/B3: 3.41479
  Sterimol/B4: 5.27257  Sterimol/L: 22.2619 
 
 Surface and Volume Properties
  Accessible surface: 647.662  Positive charged surface: 412.669  Negative charged surface: 234.994  Volume: 337.375
  Hydrophobic surface: 505.519  Hydrophilic surface: 142.143
 
 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.