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MAYBRIDGE-ZINC00124224

 MMsINC code: MMs02135883
Type: Neutral
Formula: C12H8ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC(C(O)=O)=C(n2n1)C
InChI:   InChI=1/C12H8ClN3O2S/c1-6-9(11(17)18)19-12-14-10(15-16(6)12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=69.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.734 g/mol  logS: -5.11373  SlogP: 2.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401625  Sterimol/B1: 1.99752  Sterimol/B2: 2.31724  Sterimol/B3: 2.42376
  Sterimol/B4: 6.13125  Sterimol/L: 16.9247 
 
 Surface and Volume Properties
  Accessible surface: 481.147  Positive charged surface: 207.871  Negative charged surface: 273.276  Volume: 239.5
  Hydrophobic surface: 341.131  Hydrophilic surface: 140.016
 
 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


MMs02135884
MAYBRIDGE-ZINC00124224