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CHEMDIV-ZINC01784837

 MMsINC code: MMs00868236
Type: Neutral
Formula: C16H22N4O2S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)NCC(C)C)C2=O)C
InChI:   InChI=1/C16H22N4O2S/c1-9(2)7-17-13(21)8-20-16(22)14-11-5-4-10(3)6-12(11)23-15(14)18-19-20/h9-10H,4-8H2,1-3H3,(H,17,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -4.22708  SlogP: 3.09954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436991  Sterimol/B1: 2.59421  Sterimol/B2: 3.33071  Sterimol/B3: 3.66099
  Sterimol/B4: 6.78671  Sterimol/L: 18.6677 
 
 Surface and Volume Properties
  Accessible surface: 588.369  Positive charged surface: 382.178  Negative charged surface: 206.192  Volume: 314.5
  Hydrophobic surface: 455.745  Hydrophilic surface: 132.624
 
 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.