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MMsINC code: MMs01251753

Type: Tautomer
Formula: C₁₄H₈O₃S

SMILES:

s1cccc1C(O)=C1C(=O)c2c(cccc2)C1=O

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/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2007 kcal/mol

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

Topological Properties
Globularity: 0.0238126	Sterimol/B1: 2.82821	Sterimol/B2: 3.51651	Sterimol/B3: 4.08015
Sterimol/B4: 4.63026	Sterimol/L: 13.9715

Surface and Volume Properties
Accessible surface: 436.855	Positive charged surface: 214.599	Negative charged surface: 222.256	Volume: 223.875
Hydrophobic surface: 333.103	Hydrophilic surface: 103.752

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