MMsINC Database Search


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MMsINC code: MMs01014624

Type: Ionized
Formula: C₁₆H₁₂NO₃S-

SMILES:

S(c1c2c([nH]c1C(=O)[O-])cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C16H13NO3S/c1-20-10-7-8-12-13(9-10)17-14(16(18)19)15(12)21-11-5-3-2-4-6-11/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)=45.255 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.95319	SlogP: 2.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0719196	Sterimol/B1: 2.77032	Sterimol/B2: 3.86534	Sterimol/B3: 4.60015
Sterimol/B4: 7.27476	Sterimol/L: 14.8097

Surface and Volume Properties
Accessible surface: 506.322	Positive charged surface: 271.187	Negative charged surface: 231.312	Volume: 272.5
Hydrophobic surface: 397.377	Hydrophilic surface: 108.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01014623
CHEMDIV-ZINC06751604