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PUBCHEM-ZINC05633200

 MMsINC code: MMs03330416
Type: Neutral
Formula: C12H20N4O2S
SMILES:   S(=O)(=O)(N)c1cccnc1N1CCN(CC1)C(C)C
InChI:   InChI=1/C12H20N4O2S/c1-10(2)15-6-8-16(9-7-15)12-11(19(13,17)18)4-3-5-14-12/h3-5,10H,6-9H2,1-2H3,(H2,13,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.384 g/mol  logS: -1.29317  SlogP: 0.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141509  Sterimol/B1: 2.61467  Sterimol/B2: 4.12841  Sterimol/B3: 4.59653
  Sterimol/B4: 5.6232  Sterimol/L: 13.7857 
 
 Surface and Volume Properties
  Accessible surface: 479.581  Positive charged surface: 340.878  Negative charged surface: 138.703  Volume: 260.5
  Hydrophobic surface: 321.356  Hydrophilic surface: 158.225
 
 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


MMs03330417
PUBCHEM-ZINC05633200