MMsINC Database Search


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MMsINC code: MMs01014682

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

S(c1c2c([nH]c1C(=O)[O-])cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.074 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.37673	SlogP: 2.99102	Reactive groups: 0

Topological Properties
Globularity: 0.113846	Sterimol/B1: 2.52229	Sterimol/B2: 4.02002	Sterimol/B3: 5.52726
Sterimol/B4: 6.78441	Sterimol/L: 13.2785

Surface and Volume Properties
Accessible surface: 483.067	Positive charged surface: 238.056	Negative charged surface: 241.771	Volume: 264.25
Hydrophobic surface: 384.939	Hydrophilic surface: 98.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs01014681
CHEMDIV-ZINC06751636