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ENAMINE-ZINC03592213

 MMsINC code: MMs01519085
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c(nnc1SCC)NC(=O)c1cc(OCc2c(noc2C)C)ccc1
InChI:   InChI=1/C17H18N4O3S2/c1-4-25-17-20-19-16(26-17)18-15(22)12-6-5-7-13(8-12)23-9-14-10(2)21-24-11(14)3/h5-8H,4,9H2,1-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=78.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -6.33484  SlogP: 4.35264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505391  Sterimol/B1: 2.78121  Sterimol/B2: 4.60358  Sterimol/B3: 4.60696
  Sterimol/B4: 6.99097  Sterimol/L: 20.7921 
 
 Surface and Volume Properties
  Accessible surface: 673.941  Positive charged surface: 346.569  Negative charged surface: 327.372  Volume: 346.875
  Hydrophobic surface: 487.236  Hydrophilic surface: 186.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.