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ENAMINE-ZINC03327465

 MMsINC code: MMs01374317
Type: Ionized
Formula: C10H12N3O2S2-
SMILES:   S(=O)([O-])(=[NH])c1cc2nc(S)n(c2cc1)CCC
InChI:   InChI=1/C10H12N3O2S2/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,(H2-,11,12,14,15,16)/q-1

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Potential Energy
Epot(MMFF94)=19.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -4.09829  SlogP: 1.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514841  Sterimol/B1: 2.49623  Sterimol/B2: 2.90493  Sterimol/B3: 3.32153
  Sterimol/B4: 6.68238  Sterimol/L: 13.818 
 
 Surface and Volume Properties
  Accessible surface: 455.024  Positive charged surface: 210.152  Negative charged surface: 244.872  Volume: 229.25
  Hydrophobic surface: 239.254  Hydrophilic surface: 215.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01374316
ENAMINE-ZINC03327465