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CHEMSTAR-ZINC06017619

 MMsINC code: MMs01120171
Type: Ionized
Formula: C10H11N2O3S-
SMILES:   S(=O)(=O)([O-])c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=44.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -3.07634  SlogP: 1.6168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160157  Sterimol/B1: 2.16429  Sterimol/B2: 2.38001  Sterimol/B3: 4.91841
  Sterimol/B4: 7.2882  Sterimol/L: 10.7911 
 
 Surface and Volume Properties
  Accessible surface: 405.972  Positive charged surface: 189.344  Negative charged surface: 216.628  Volume: 203.875
  Hydrophobic surface: 241.639  Hydrophilic surface: 164.333
 
 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:


MMs01120170
CHEMSTAR-ZINC06017619