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CHEMDIV-ZINC03018138

 MMsINC code: MMs00902541
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c2N=C(N(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(C)c1C)C
InChI:   InChI=1/C19H21N3O3S/c1-5-25-15-8-6-14(7-9-15)21-16(23)10-22-13(4)20-18-17(19(22)24)11(2)12(3)26-18/h6-9H,5,10H2,1-4H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=83.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.90571  SlogP: 3.90804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508378  Sterimol/B1: 2.75447  Sterimol/B2: 3.35903  Sterimol/B3: 4.47141
  Sterimol/B4: 7.53071  Sterimol/L: 20.0303 
 
 Surface and Volume Properties
  Accessible surface: 643.896  Positive charged surface: 388.346  Negative charged surface: 255.55  Volume: 346.75
  Hydrophobic surface: 533.434  Hydrophilic surface: 110.462
 
 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.