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ENAMINE-ZINC03268367

 MMsINC code: MMs01340957
Type: Neutral
Formula: C11H15N3O2S2
SMILES:   S(=O)(=O)(N)c1cc2nc(S)n(c2cc1)CCCC
InChI:   InChI=1/C11H15N3O2S2/c1-2-3-6-14-10-5-4-8(18(12,15)16)7-9(10)13-11(14)17/h4-5,7H,2-3,6H2,1H3,(H,13,17)(H2,12,15,16)

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Potential Energy
Epot(MMFF94)=3.93662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.392 g/mol  logS: -4.58912  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605026  Sterimol/B1: 2.59886  Sterimol/B2: 2.67271  Sterimol/B3: 3.97599
  Sterimol/B4: 7.02046  Sterimol/L: 15.2057 
 
 Surface and Volume Properties
  Accessible surface: 495.878  Positive charged surface: 273.234  Negative charged surface: 222.644  Volume: 249
  Hydrophobic surface: 254.187  Hydrophilic surface: 241.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01340958
ENAMINE-ZINC03268367