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CHEMDIV-ZINC06809634

 MMsINC code: MMs01037287
Type: Neutral
Formula: C15H16N4OS2
SMILES:   S1C=2N(N=C1SCCCC)C(=O)C(=NN=2)Cc1ccccc1
InChI:   InChI=1/C15H16N4OS2/c1-2-3-9-21-15-18-19-13(20)12(16-17-14(19)22-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=83.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.452 g/mol  logS: -5.94246  SlogP: 3.33437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030959  Sterimol/B1: 2.5157  Sterimol/B2: 3.61797  Sterimol/B3: 3.61913
  Sterimol/B4: 6.32633  Sterimol/L: 19.5507 
 
 Surface and Volume Properties
  Accessible surface: 591.031  Positive charged surface: 325.453  Negative charged surface: 265.578  Volume: 300.25
  Hydrophobic surface: 374.561  Hydrophilic surface: 216.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.