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PUBCHEM-ZINC06349434

 MMsINC code: MMs03679472
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   S1\C(=N\c2sccn2)\N(CC)C(=O)C1CC(=O)NC1CCCCC1
InChI:   InChI=1/C16H22N4O2S2/c1-2-20-14(22)12(24-16(20)19-15-17-8-9-23-15)10-13(21)18-11-6-4-3-5-7-11/h8-9,11-12H,2-7,10H2,1H3,(H,18,21)/b19-16+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -4.48395  SlogP: 2.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355828  Sterimol/B1: 2.48099  Sterimol/B2: 3.28634  Sterimol/B3: 3.56805
  Sterimol/B4: 6.07671  Sterimol/L: 19.0063 
 
 Surface and Volume Properties
  Accessible surface: 592.646  Positive charged surface: 372.783  Negative charged surface: 219.862  Volume: 331.5
  Hydrophobic surface: 435.471  Hydrophilic surface: 157.175
 
 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.