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CHEMDIV-ZINC01784832

 MMsINC code: MMs00868232
Type: Neutral
Formula: C16H22N4O2S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)NCCCC)C2=O)C
InChI:   InChI=1/C16H22N4O2S/c1-3-4-7-17-13(21)9-20-16(22)14-11-6-5-10(2)8-12(11)23-15(14)18-19-20/h10H,3-9H2,1-2H3,(H,17,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -4.54053  SlogP: 3.24364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333752  Sterimol/B1: 2.70244  Sterimol/B2: 3.42048  Sterimol/B3: 3.62768
  Sterimol/B4: 6.53173  Sterimol/L: 19.6856 
 
 Surface and Volume Properties
  Accessible surface: 597.826  Positive charged surface: 400.596  Negative charged surface: 197.231  Volume: 314.125
  Hydrophobic surface: 477.244  Hydrophilic surface: 120.582
 
 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.