MMsINC Database Search


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MMsINC code: MMs02378178

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)=106.038 kcal/mol

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

Topological Properties
Globularity: 0.000544757	Sterimol/B1: 2.12436	Sterimol/B2: 2.42765	Sterimol/B3: 3.27103
Sterimol/B4: 6.01216	Sterimol/L: 17.1388

Surface and Volume Properties
Accessible surface: 531.042	Positive charged surface: 236.959	Negative charged surface: 294.083	Volume: 290.625
Hydrophobic surface: 454.167	Hydrophilic surface: 76.875

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.