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ENAMINE-ZINC02197109

 MMsINC code: MMs01248465
Type: Neutral
Formula: C9H16N4OS
SMILES:   S=C1NC2N(CCCC)C(=O)N(C2N1)C
InChI:   InChI=1/C9H16N4OS/c1-3-4-5-13-7-6(10-8(15)11-7)12(2)9(13)14/h6-7H,3-5H2,1-2H3,(H2,10,11,15)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-16.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.32 g/mol  logS: -1.72612  SlogP: 0.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883463  Sterimol/B1: 2.88099  Sterimol/B2: 3.79728  Sterimol/B3: 4.26785
  Sterimol/B4: 5.99549  Sterimol/L: 13.1516 
 
 Surface and Volume Properties
  Accessible surface: 448.905  Positive charged surface: 312.648  Negative charged surface: 136.256  Volume: 215.625
  Hydrophobic surface: 259.162  Hydrophilic surface: 189.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.