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IBS-ZINC00544075

 MMsINC code: MMs01751841
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1cc(nc1NC(=O)C1N(CCC1)C(OCC(C)C)=O)C
InChI:   InChI=1/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.79826  SlogP: 2.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591978  Sterimol/B1: 2.829  Sterimol/B2: 3.04411  Sterimol/B3: 3.61368
  Sterimol/B4: 7.85705  Sterimol/L: 17.1741 
 
 Surface and Volume Properties
  Accessible surface: 588.69  Positive charged surface: 399.273  Negative charged surface: 189.417  Volume: 294.625
  Hydrophobic surface: 460.579  Hydrophilic surface: 128.111
 
 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.