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PUBCHEM-ZINC00326647

 MMsINC code: MMs02655179
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)CC)C
InChI:   InChI=1/C15H23N3O2S/c1-3-18(14(20)12-7-5-4-6-8-12)9-13(19)17-15-16-11(2)10-21-15/h10,12H,3-9H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=54.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.62004  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08867  Sterimol/B1: 2.51031  Sterimol/B2: 3.02777  Sterimol/B3: 3.89989
  Sterimol/B4: 9.82789  Sterimol/L: 14.5042 
 
 Surface and Volume Properties
  Accessible surface: 553.723  Positive charged surface: 380.257  Negative charged surface: 173.466  Volume: 301.25
  Hydrophobic surface: 449.325  Hydrophilic surface: 104.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.