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COMGENEX-ZINC06834681

 MMsINC code: MMs01213705
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1c(nnc1SCC(OCC)=O)NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C16H19N3O3S2/c1-3-12(11-8-6-5-7-9-11)14(21)17-15-18-19-16(24-15)23-10-13(20)22-4-2/h5-9,12H,3-4,10H2,1-2H3,(H,17,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=63.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -6.43006  SlogP: 3.3256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260205  Sterimol/B1: 2.68923  Sterimol/B2: 3.23731  Sterimol/B3: 4.29015
  Sterimol/B4: 7.44964  Sterimol/L: 19.7106 
 
 Surface and Volume Properties
  Accessible surface: 654.662  Positive charged surface: 376.28  Negative charged surface: 278.382  Volume: 330.125
  Hydrophobic surface: 443.91  Hydrophilic surface: 210.752
 
 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.