MMsINC Database Search


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MMsINC code: MMs01231851

Type: Tautomer
Formula: C₁₆H₁₃NO₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C(\Nc1ccccc1O)/C

InChI:

InChI=1/C16H13NO2S/c1-10(17-12-7-3-4-8-13(12)18)16-15(19)11-6-2-5-9-14(11)20-16/h2-9,17-18H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.807 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.13745	SlogP: 4.0242	Reactive groups: 1

Topological Properties
Globularity: 0.0692922	Sterimol/B1: 2.08306	Sterimol/B2: 2.51886	Sterimol/B3: 4.7906
Sterimol/B4: 6.4263	Sterimol/L: 15.2758

Surface and Volume Properties
Accessible surface: 495.387	Positive charged surface: 265.346	Negative charged surface: 230.041	Volume: 263.75
Hydrophobic surface: 375.219	Hydrophilic surface: 120.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01231850
ENAMINE-ZINC00502423