MMsINC Database Search


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MMsINC code: MMs01014662

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

S(c1c2c([nH]c1C(=O)[O-])cccc2)c1ccccc1

InChI:

InChI=1/C15H11NO2S/c17-15(18)13-14(19-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8208 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.90281	SlogP: 2.6826	Reactive groups: 0

Topological Properties
Globularity: 0.10682	Sterimol/B1: 2.19617	Sterimol/B2: 3.60313	Sterimol/B3: 5.18529
Sterimol/B4: 7.02444	Sterimol/L: 12.3215

Surface and Volume Properties
Accessible surface: 458.604	Positive charged surface: 209.038	Negative charged surface: 245.998	Volume: 247.5
Hydrophobic surface: 360.826	Hydrophilic surface: 97.778

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

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Parent related molecule:

MMs01014661
CHEMDIV-ZINC06751626