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CHEMDIV-ZINC03912752

 MMsINC code: MMs00921180
Type: Neutral
Formula: C14H15N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1cc(ccc1)C
InChI:   InChI=1/C14H15N3OS2/c1-10-4-2-5-11(8-10)9-19-14-16-17-7-3-6-12(18)15-13(17)20-14/h2,4-5,8H,3,6-7,9H2,1H3

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Potential Energy
Epot(MMFF94)=52.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -4.85636  SlogP: 3.49082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493614  Sterimol/B1: 2.17143  Sterimol/B2: 3.66089  Sterimol/B3: 4.39652
  Sterimol/B4: 6.01891  Sterimol/L: 16.9545 
 
 Surface and Volume Properties
  Accessible surface: 542.068  Positive charged surface: 302.233  Negative charged surface: 239.834  Volume: 275.125
  Hydrophobic surface: 362.39  Hydrophilic surface: 179.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.