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ENAMINE-ZINC03327465

 MMsINC code: MMs01374316
Type: Neutral
Formula: C10H13N3O2S2
SMILES:   S(=O)(=O)(N)c1cc2nc(S)n(c2cc1)CCC
InChI:   InChI=1/C10H13N3O2S2/c1-2-5-13-9-4-3-7(17(11,14)15)6-8(9)12-10(13)16/h3-4,6H,2,5H2,1H3,(H,12,16)(H2,11,14,15)

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Potential Energy
Epot(MMFF94)=3.98558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -4.0739  SlogP: 1.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537649  Sterimol/B1: 2.39675  Sterimol/B2: 3.00879  Sterimol/B3: 3.09104
  Sterimol/B4: 6.64102  Sterimol/L: 14.0174 
 
 Surface and Volume Properties
  Accessible surface: 466.824  Positive charged surface: 247.832  Negative charged surface: 218.992  Volume: 229.875
  Hydrophobic surface: 224.366  Hydrophilic surface: 242.458
 
 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


MMs01374317
ENAMINE-ZINC03327465