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IBS-ZINC06662470

 MMsINC code: MMs01962832
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)C(=O)N(CCO)C
InChI:   InChI=1/C15H21N3O5S/c1-15(2)6-8-9(7-23-15)24-13(10(8)11(16)20)17-12(21)14(22)18(3)4-5-19/h19H,4-7H2,1-3H3,(H2,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=108.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -2.77555  SlogP: 0.35387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475934  Sterimol/B1: 2.81746  Sterimol/B2: 3.97924  Sterimol/B3: 4.4831
  Sterimol/B4: 5.5001  Sterimol/L: 17.4338 
 
 Surface and Volume Properties
  Accessible surface: 589.639  Positive charged surface: 427.19  Negative charged surface: 162.449  Volume: 314.375
  Hydrophobic surface: 336.824  Hydrophilic surface: 252.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.