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PUBCHEM-ZINC05537630

 MMsINC code: MMs03301529
Type: Neutral
Formula: C14H22N4O3S
SMILES:   S(CC(=O)NCC(O)C)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C14H22N4O3S/c1-10-7-12(18-3-5-21-6-4-18)17-14(16-10)22-9-13(20)15-8-11(2)19/h7,11,19H,3-6,8-9H2,1-2H3,(H,15,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.421 g/mol  logS: -3.05166  SlogP: 0.21072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197425  Sterimol/B1: 2.01393  Sterimol/B2: 2.76375  Sterimol/B3: 3.36208
  Sterimol/B4: 8.33405  Sterimol/L: 19.1557 
 
 Surface and Volume Properties
  Accessible surface: 610.684  Positive charged surface: 457.374  Negative charged surface: 153.31  Volume: 301.625
  Hydrophobic surface: 411.828  Hydrophilic surface: 198.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.