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ENAMINE-ZINC06078933

 MMsINC code: MMs01652934
Type: Neutral
Formula: C16H17N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(=O)c2n(ccc2)C)n1CC
InChI:   InChI=1/C16H17N5O2S2/c1-3-21-14(12-7-5-9-24-12)18-19-16(21)25-10-13(22)17-15(23)11-6-4-8-20(11)2/h4-9H,3,10H2,1-2H3,(H,17,22,23)

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Potential Energy
Epot(MMFF94)=48.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.477 g/mol  logS: -4.95388  SlogP: 3.0393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105096  Sterimol/B1: 2.09255  Sterimol/B2: 2.49587  Sterimol/B3: 3.43958
  Sterimol/B4: 7.00686  Sterimol/L: 20.8561 
 
 Surface and Volume Properties
  Accessible surface: 623.828  Positive charged surface: 356.432  Negative charged surface: 267.396  Volume: 334.875
  Hydrophobic surface: 440.973  Hydrophilic surface: 182.855
 
 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.