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PUBCHEM-ZINC05650985

 MMsINC code: MMs03337281
Type: Neutral
Formula: C10H13N3O2S2
SMILES:   S(=O)(=O)(CC)c1ccc(cc1)\C=N\N=C(/S)\N
InChI:   InChI=1/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+

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Potential Energy
Epot(MMFF94)=41.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -3.48333  SlogP: 1.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304123  Sterimol/B1: 2.47296  Sterimol/B2: 3.46423  Sterimol/B3: 4.16118
  Sterimol/B4: 5.21579  Sterimol/L: 16.2917 
 
 Surface and Volume Properties
  Accessible surface: 489.922  Positive charged surface: 273.436  Negative charged surface: 216.486  Volume: 234.625
  Hydrophobic surface: 247.059  Hydrophilic surface: 242.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.