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CHEMDIV-ZINC00186978

 MMsINC code: MMs00836819
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S(C)c1nc(C)c(CC=C)c(n1)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H21N3O2S/c1-5-7-15-12(3)19-18(24-4)21-16(15)20-14-10-8-13(9-11-14)17(22)23-6-2/h5,8-11H,1,6-7H2,2-4H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=59.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -6.02295  SlogP: 4.15569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318506  Sterimol/B1: 2.55112  Sterimol/B2: 3.51749  Sterimol/B3: 5.84625
  Sterimol/B4: 6.0185  Sterimol/L: 17.585 
 
 Surface and Volume Properties
  Accessible surface: 634.94  Positive charged surface: 392.105  Negative charged surface: 242.836  Volume: 335.25
  Hydrophobic surface: 464.711  Hydrophilic surface: 170.229
 
 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.