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PUBCHEM-ZINC06906851

 MMsINC code: MMs03897258
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(CCC(C)C)C)cccc2
InChI:   InChI=1/C17H21N3O2S/c1-11(2)8-9-17(3)15(21)20(16(22)19-17)10-14-18-12-6-4-5-7-13(12)23-14/h4-7,11H,8-10H2,1-3H3,(H,19,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.72117  SlogP: 3.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733495  Sterimol/B1: 2.42911  Sterimol/B2: 3.90372  Sterimol/B3: 4.72695
  Sterimol/B4: 5.40125  Sterimol/L: 17.8211 
 
 Surface and Volume Properties
  Accessible surface: 581.966  Positive charged surface: 354.817  Negative charged surface: 227.149  Volume: 314.875
  Hydrophobic surface: 416.848  Hydrophilic surface: 165.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.