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IBS-ZINC06143005

 MMsINC code: MMs01957310
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1CCC(C)C)cccc2
InChI:   InChI=1/C12H16N2O3S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)18(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.90982  SlogP: 2.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102009  Sterimol/B1: 2.76753  Sterimol/B2: 3.32362  Sterimol/B3: 4.11119
  Sterimol/B4: 8.08959  Sterimol/L: 12.8903 
 
 Surface and Volume Properties
  Accessible surface: 473.382  Positive charged surface: 262.158  Negative charged surface: 211.224  Volume: 241.625
  Hydrophobic surface: 297.278  Hydrophilic surface: 176.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01957311
IBS-ZINC06143005