MMsINC Database Search


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MMsINC code: MMs02153959

Type: Neutral
Formula: C₁₉H₁₂O₄S₂

SMILES:

s1c2c(cccc2)c(OC(=O)c2sc3c(c2)cccc3)c1C(OC)=O

InChI:

InChI=1/C19H12O4S2/c1-22-19(21)17-16(12-7-3-5-9-14(12)25-17)23-18(20)15-10-11-6-2-4-8-13(11)24-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7583 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -7.18737	SlogP: 5.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0605369	Sterimol/B1: 2.30202	Sterimol/B2: 3.8709	Sterimol/B3: 4.02137
Sterimol/B4: 10.8613	Sterimol/L: 16.4443

Surface and Volume Properties
Accessible surface: 598.804	Positive charged surface: 302.299	Negative charged surface: 286.822	Volume: 321
Hydrophobic surface: 542.472	Hydrophilic surface: 56.332

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.