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ASINEX-ZINC06017618

 MMsINC code: MMs00441552
Type: Ionized
Formula: C11H13N2O3S-
SMILES:   S(=O)(=O)([O-])c1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C11H14N2O3S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)17(14,15)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -3.15267  SlogP: 1.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104745  Sterimol/B1: 2.22121  Sterimol/B2: 2.24196  Sterimol/B3: 4.13721
  Sterimol/B4: 8.06208  Sterimol/L: 12.0263 
 
 Surface and Volume Properties
  Accessible surface: 425.277  Positive charged surface: 214.294  Negative charged surface: 210.983  Volume: 223
  Hydrophobic surface: 267.093  Hydrophilic surface: 158.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00441551
ASINEX-ZINC06017618