MMsINC Database Search


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MMsINC code: MMs02749313

Type: Neutral
Formula: C₂₁H₁₂O₃S₃

SMILES:

s1cccc1C(=O)c1cc(cc(c1)C(=O)c1sccc1)C(=O)c1sccc1

InChI:

InChI=1/C21H12O3S3/c22-19(16-4-1-7-25-16)13-10-14(20(23)17-5-2-8-26-17)12-15(11-13)21(24)18-6-3-9-27-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.51 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -7.02332	SlogP: 5.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0381744	Sterimol/B1: 2.94935	Sterimol/B2: 3.29315	Sterimol/B3: 5.83036
Sterimol/B4: 9.44764	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 613.655	Positive charged surface: 238.409	Negative charged surface: 375.246	Volume: 351.625
Hydrophobic surface: 515.291	Hydrophilic surface: 98.364

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.