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PUBCHEM-ZINC06379752

 MMsINC code: MMs03693093
Type: Neutral
Formula: C16H26N4O3S2
SMILES:   s1ccnc1CN1CCCN(CC1)C(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C16H26N4O3S2/c1-23-15(21)13(4-10-24-2)18-16(22)20-7-3-6-19(8-9-20)12-14-17-5-11-25-14/h5,11,13H,3-4,6-10,12H2,1-2H3,(H,18,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.541 g/mol  logS: -1.81801  SlogP: 1.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263309  Sterimol/B1: 2.25034  Sterimol/B2: 2.31316  Sterimol/B3: 7.83217
  Sterimol/B4: 9.89878  Sterimol/L: 14.9581 
 
 Surface and Volume Properties
  Accessible surface: 661.987  Positive charged surface: 471.601  Negative charged surface: 190.387  Volume: 360.25
  Hydrophobic surface: 548.321  Hydrophilic surface: 113.666
 
 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


MMs03693094
PUBCHEM-ZINC06379752