MMsINC Database Search


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MMsINC code: MMs01251752

Type: Tautomer
Formula: C₁₄H₈O₃S

SMILES:

s1cccc1C(=O)C=1C(=O)c2c(cccc2)C=1O

InChI:

InChI=1/C14H8O3S/c15-12-8-4-1-2-5-9(8)13(16)11(12)14(17)10-6-3-7-18-10/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6943 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.9076	SlogP: 3.0964	Reactive groups: 1

Topological Properties
Globularity: 0.0631615	Sterimol/B1: 2.64612	Sterimol/B2: 4.04531	Sterimol/B3: 4.11833
Sterimol/B4: 4.227	Sterimol/L: 14.1257

Surface and Volume Properties
Accessible surface: 447.461	Positive charged surface: 200.648	Negative charged surface: 246.813	Volume: 225.5
Hydrophobic surface: 341.718	Hydrophilic surface: 105.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01251751
ENAMINE-ZINC02543536