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PUBCHEM-ZINC00574019

 MMsINC code: MMs02707624
Type: Neutral
Formula: C12H13N3O3S2
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(S(=O)(=O)N)cc1)C
InChI:   InChI=1/C12H13N3O3S2/c1-7-11(8(2)16)19-12(14-7)15-9-3-5-10(6-4-9)20(13,17)18/h3-6H,1-2H3,(H,14,15)(H2,13,17,18)

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Potential Energy
Epot(MMFF94)=29.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.386 g/mol  logS: -3.48176  SlogP: 2.04512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330613  Sterimol/B1: 2.04296  Sterimol/B2: 2.69248  Sterimol/B3: 3.5049
  Sterimol/B4: 6.61745  Sterimol/L: 16.2246 
 
 Surface and Volume Properties
  Accessible surface: 512.825  Positive charged surface: 267.025  Negative charged surface: 245.8  Volume: 258.625
  Hydrophobic surface: 317.685  Hydrophilic surface: 195.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02707625
PUBCHEM-ZINC00574019