MMsINC Database Search


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MMsINC code: MMs01231850

Type: Neutral
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)=98.8162 kcal/mol

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

Topological Properties
Globularity: 0.0802833	Sterimol/B1: 2.13501	Sterimol/B2: 2.52082	Sterimol/B3: 4.91051
Sterimol/B4: 6.50591	Sterimol/L: 15.2005

Surface and Volume Properties
Accessible surface: 489.623	Positive charged surface: 265.81	Negative charged surface: 223.813	Volume: 263.25
Hydrophobic surface: 374.888	Hydrophilic surface: 114.735

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

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Ions/Tautomers related molecules

MMs01231851
ENAMINE-ZINC00502423