MMsINC Database Search


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MMsINC code: MMs00152819

Type: Ionized
Formula: C₂₀H₁₀ClO₄S-

SMILES:

Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\Sc2c(cccc2)C\1=O

InChI:

InChI=1/C20H11ClO4S/c21-15-7-5-11(9-14(15)20(23)24)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10H,(H,23,24)/p-1/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7577 kcal/mol

Physical Properties
Molecular Weight: 381.815 g/mol	logS: -7.71448	SlogP: 4.293	Reactive groups: 1

Topological Properties
Globularity: 0.00445814	Sterimol/B1: 2.94275	Sterimol/B2: 2.95056	Sterimol/B3: 4.53348
Sterimol/B4: 7.12162	Sterimol/L: 16.8679

Surface and Volume Properties
Accessible surface: 593.053	Positive charged surface: 232.458	Negative charged surface: 360.595	Volume: 325.125
Hydrophobic surface: 445.051	Hydrophilic surface: 148.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00152818
ASINEX-ZINC00716794