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COMGENEX-ZINC04796486

 MMsINC code: MMs01161999
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NCCC
InChI:   InChI=1/C16H17N3O2S2/c1-3-7-17-15(20)11-8-22-13(18-11)9-23-16-19-14-10(2)5-4-6-12(14)21-16/h4-6,8H,3,7,9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=33.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -5.09588  SlogP: 4.29122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052259  Sterimol/B1: 2.5465  Sterimol/B2: 4.21624  Sterimol/B3: 4.31956
  Sterimol/B4: 8.64652  Sterimol/L: 18.6045 
 
 Surface and Volume Properties
  Accessible surface: 631.03  Positive charged surface: 367.229  Negative charged surface: 263.801  Volume: 314.625
  Hydrophobic surface: 473.373  Hydrophilic surface: 157.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.