MMsINC Database Search


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MMsINC code: MMs02227703

Type: Neutral
Formula: C₁₈H₁₀O₃S₂

SMILES:

S1S\C(\C=C1c1ccccc1)=C\1/C(=O)c2c(OC/1=O)cccc2

InChI:

InChI=1/C18H10O3S2/c19-17-12-8-4-5-9-13(12)21-18(20)16(17)15-10-14(22-23-15)11-6-2-1-3-7-11/h1-10H/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.553 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -7.76128	SlogP: 4.4785	Reactive groups: 1

Topological Properties
Globularity: 0.000503431	Sterimol/B1: 2.13045	Sterimol/B2: 2.38142	Sterimol/B3: 3.03018
Sterimol/B4: 7.06418	Sterimol/L: 16.7741

Surface and Volume Properties
Accessible surface: 529.671	Positive charged surface: 232.449	Negative charged surface: 297.222	Volume: 290.25
Hydrophobic surface: 455.307	Hydrophilic surface: 74.364

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.