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CHEMBLOCK-ZINC00612911

 MMsINC code: MMs00505656
Type: Neutral
Formula: C14H10N2O3S2
SMILES:   s1cccc1-c1nc(sc1)Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C14H10N2O3S2/c17-11-6-8(3-4-9(11)13(18)19)15-14-16-10(7-21-14)12-2-1-5-20-12/h1-7,17H,(H,15,16)(H,18,19)

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Potential Energy
Epot(MMFF94)=73.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -4.10175  SlogP: 4.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176062  Sterimol/B1: 2.57898  Sterimol/B2: 3.32549  Sterimol/B3: 3.52709
  Sterimol/B4: 4.65195  Sterimol/L: 18.1632 
 
 Surface and Volume Properties
  Accessible surface: 519.068  Positive charged surface: 258.72  Negative charged surface: 260.348  Volume: 265.5
  Hydrophobic surface: 334.905  Hydrophilic surface: 184.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00505657
CHEMBLOCK-ZINC00612911