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PUBCHEM-ZINC05480964

 MMsINC code: MMs03281642
Type: Neutral
Formula: C9H17N3O3S
SMILES:   S(CCC(NC(=O)C)C(=O)NCC(=O)N)C
InChI:   InChI=1/C9H17N3O3S/c1-6(13)12-7(3-4-16-2)9(15)11-5-8(10)14/h7H,3-5H2,1-2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.319 g/mol  logS: -1.41525  SlogP: -1.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552979  Sterimol/B1: 2.30834  Sterimol/B2: 3.16332  Sterimol/B3: 3.16502
  Sterimol/B4: 8.3075  Sterimol/L: 14.3948 
 
 Surface and Volume Properties
  Accessible surface: 489.347  Positive charged surface: 321.863  Negative charged surface: 167.483  Volume: 227.625
  Hydrophobic surface: 261.967  Hydrophilic surface: 227.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.