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ENAMINE-ZINC03888664

 MMsINC code: MMs01529739
Type: Neutral
Formula: C8H13N3O2S
SMILES:   S(=O)(=O)(N)c1cc(N)c(N(C)C)cc1
InChI:   InChI=1/C8H13N3O2S/c1-11(2)8-4-3-6(5-7(8)9)14(10,12)13/h3-5H,9H2,1-2H3,(H2,10,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -1.25978  SlogP: -0.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131582  Sterimol/B1: 2.35734  Sterimol/B2: 3.14583  Sterimol/B3: 4.73269
  Sterimol/B4: 5.15609  Sterimol/L: 12.0121 
 
 Surface and Volume Properties
  Accessible surface: 405.544  Positive charged surface: 281.161  Negative charged surface: 124.383  Volume: 188.125
  Hydrophobic surface: 220.1  Hydrophilic surface: 185.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01529740
ENAMINE-ZINC03888664