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NCID-ZINC04897307

 MMsINC code: MMs02414321
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(N=C2C=CC(=O)C=C2)cc1
InChI:   InChI=1/C12H10N2O3S/c13-18(16,17)12-7-3-10(4-8-12)14-9-1-5-11(15)6-2-9/h1-8H,(H2,13,16,17)

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Potential Energy
Epot(MMFF94)=25.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.55896  SlogP: 1.1016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605473  Sterimol/B1: 2.17168  Sterimol/B2: 3.69876  Sterimol/B3: 4.16412
  Sterimol/B4: 4.40954  Sterimol/L: 14.6773 
 
 Surface and Volume Properties
  Accessible surface: 452.789  Positive charged surface: 214.48  Negative charged surface: 238.309  Volume: 223.25
  Hydrophobic surface: 255.927  Hydrophilic surface: 196.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02414322
NCID-ZINC04897307