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MMsINC code: MMs01251751

Type: Neutral
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/h1-7,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9976 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.80594	SlogP: 2.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0560038	Sterimol/B1: 3.09255	Sterimol/B2: 3.64459	Sterimol/B3: 4.00061
Sterimol/B4: 4.37372	Sterimol/L: 14.1816

Surface and Volume Properties
Accessible surface: 444.681	Positive charged surface: 187.362	Negative charged surface: 257.319	Volume: 223
Hydrophobic surface: 341.794	Hydrophilic surface: 102.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01251752
ENAMINE-ZINC02543536