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ENAMINE-ZINC02652936

 MMsINC code: MMs01276665
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(CC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)c1ccccc1
InChI:   InChI=1/C17H21N3O3S/c1-11(2)9-20-15(18)14(16(22)19(3)17(20)23)13(21)10-24-12-7-5-4-6-8-12/h4-8,11H,9-10,18H2,1-3H3

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Potential Energy
Epot(MMFF94)=44.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.13462  SlogP: 2.0681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318366  Sterimol/B1: 3.16871  Sterimol/B2: 3.36285  Sterimol/B3: 3.48773
  Sterimol/B4: 6.50615  Sterimol/L: 17.8754 
 
 Surface and Volume Properties
  Accessible surface: 583.976  Positive charged surface: 375.167  Negative charged surface: 208.809  Volume: 322.125
  Hydrophobic surface: 403.7  Hydrophilic surface: 180.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.