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ENAMINE-ZINC06652333

 MMsINC code: MMs01692882
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(N\N=C\c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C18H19N5O2S/c1-13-18(14(2)23(22-13)16-6-4-3-5-7-16)12-20-21-15-8-10-17(11-9-15)26(19,24)25/h3-12,21H,1-2H3,(H2,19,24,25)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.01421  SlogP: 2.58254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176979  Sterimol/B1: 2.31503  Sterimol/B2: 2.60358  Sterimol/B3: 3.55201
  Sterimol/B4: 6.30742  Sterimol/L: 20.4312 
 
 Surface and Volume Properties
  Accessible surface: 627.714  Positive charged surface: 341.213  Negative charged surface: 286.501  Volume: 339.25
  Hydrophobic surface: 437.605  Hydrophilic surface: 190.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01692883
ENAMINE-ZINC06652333