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AURORAFEINCHEMIE-ZINC06651760

 MMsINC code: MMs00477216
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1c(cnc1NC(=O)C1N(CCC1)C(OC(C)(C)C)=O)C
InChI:   InChI=1/C14H21N3O3S/c1-9-8-15-12(21-9)16-11(18)10-6-5-7-17(10)13(19)20-14(2,3)4/h8,10H,5-7H2,1-4H3,(H,15,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -3.04914  SlogP: 2.78952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758489  Sterimol/B1: 3.34007  Sterimol/B2: 3.36134  Sterimol/B3: 3.5556
  Sterimol/B4: 7.67844  Sterimol/L: 16.0457 
 
 Surface and Volume Properties
  Accessible surface: 571.776  Positive charged surface: 399.927  Negative charged surface: 171.849  Volume: 296.5
  Hydrophobic surface: 458.42  Hydrophilic surface: 113.356
 
 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.