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IBS-ZINC06143005

 MMsINC code: MMs01957311
Type: Ionized
Formula: C12H15N2O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=44.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -3.98134  SlogP: 2.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111951  Sterimol/B1: 2.43191  Sterimol/B2: 3.68079  Sterimol/B3: 4.61269
  Sterimol/B4: 7.44102  Sterimol/L: 12.8467 
 
 Surface and Volume Properties
  Accessible surface: 464.845  Positive charged surface: 240.338  Negative charged surface: 224.507  Volume: 240.375
  Hydrophobic surface: 301.154  Hydrophilic surface: 163.691
 
 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:


MMs01957310
IBS-ZINC06143005