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CHEMDIV-ZINC00426904

 MMsINC code: MMs00851929
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC(CC)C
InChI:   InChI=1/C16H17N3O2S/c1-4-10(3)17-14(20)12-8-11-15(22-12)18-13-9(2)6-5-7-19(13)16(11)21/h5-8,10H,4H2,1-3H3,(H,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.14989  SlogP: 3.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409428  Sterimol/B1: 2.19624  Sterimol/B2: 3.15753  Sterimol/B3: 5.35635
  Sterimol/B4: 6.06013  Sterimol/L: 16.5687 
 
 Surface and Volume Properties
  Accessible surface: 550.742  Positive charged surface: 309.932  Negative charged surface: 240.81  Volume: 292.375
  Hydrophobic surface: 422.643  Hydrophilic surface: 128.099
 
 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.