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MMsINC code: MMs02357697

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S(O)(=O)(=O)C(Nc1cc2c(cc1)cccc2)=C

InChI:

InChI=1/C12H11NO3S/c1-9(17(14,15)16)13-12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7947 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.69751	SlogP: 2.045	Reactive groups: 1

Topological Properties
Globularity: 0.074577	Sterimol/B1: 2.35666	Sterimol/B2: 4.01425	Sterimol/B3: 4.28093
Sterimol/B4: 4.39117	Sterimol/L: 12.9904

Surface and Volume Properties
Accessible surface: 420.853	Positive charged surface: 206.821	Negative charged surface: 205.647	Volume: 216
Hydrophobic surface: 274.906	Hydrophilic surface: 145.947

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02357698
NCID-ZINC01735973