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PUBCHEM-ZINC00326849

 MMsINC code: MMs02655277
Type: Neutral
Formula: C13H19N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C13H19N3O3S/c1-2-12(18)16(8-10-4-3-6-19-10)9-11(17)15-13-14-5-7-20-13/h5,7,10H,2-4,6,8-9H2,1H3,(H,14,15,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.379 g/mol  logS: -2.02907  SlogP: 1.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775958  Sterimol/B1: 2.28903  Sterimol/B2: 3.19761  Sterimol/B3: 3.61906
  Sterimol/B4: 8.46649  Sterimol/L: 15.8664 
 
 Surface and Volume Properties
  Accessible surface: 540.915  Positive charged surface: 387.199  Negative charged surface: 153.716  Volume: 276.375
  Hydrophobic surface: 424.156  Hydrophilic surface: 116.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.