MMsINC Database Search


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MMsINC code: MMs02368612

Type: Neutral
Formula: C₁₄H₈O₂S₃

SMILES:

s1cccc1C(=O)c1cscc1C(=O)c1sccc1

InChI:

InChI=1/C14H8O2S3/c15-13(11-3-1-5-18-11)9-7-17-8-10(9)14(16)12-4-2-6-19-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0435 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.79759	SlogP: 4.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0934173	Sterimol/B1: 2.35818	Sterimol/B2: 3.68138	Sterimol/B3: 4.06141
Sterimol/B4: 7.57492	Sterimol/L: 13.5251

Surface and Volume Properties
Accessible surface: 480.409	Positive charged surface: 158.119	Negative charged surface: 322.29	Volume: 253
Hydrophobic surface: 429.038	Hydrophilic surface: 51.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.