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CHEMBLOCK-ZINC00052525

 MMsINC code: MMs00489804
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)C(C)C)c2c1cccc2
InChI:   InChI=1/C15H19N3O3S/c1-11(2)15(19)18-9-7-17(8-10-18)14-12-5-3-4-6-13(12)22(20,21)16-14/h3-6,11H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -2.54756  SlogP: 0.9357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577015  Sterimol/B1: 2.53477  Sterimol/B2: 3.46075  Sterimol/B3: 4.4319
  Sterimol/B4: 5.89722  Sterimol/L: 15.2125 
 
 Surface and Volume Properties
  Accessible surface: 529.981  Positive charged surface: 310.989  Negative charged surface: 218.991  Volume: 289.75
  Hydrophobic surface: 356.521  Hydrophilic surface: 173.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.