MMsINC Database Search


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MMsINC code: MMs01035998

Type: Neutral
Formula: C₂₀H₁₆ClNO₂S₂

SMILES:

Clc1cc2SCc3cc(sc3-c2cc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C20H16ClNO2S2/c1-24-16-5-3-2-4-12(16)10-22-20(23)18-8-13-11-25-17-9-14(21)6-7-15(17)19(13)26-18/h2-9H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.625 kcal/mol

Physical Properties
Molecular Weight: 401.938 g/mol	logS: -7.42923	SlogP: 6.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0954585	Sterimol/B1: 2.40857	Sterimol/B2: 4.6856	Sterimol/B3: 5.82484
Sterimol/B4: 7.285	Sterimol/L: 17.4172

Surface and Volume Properties
Accessible surface: 648.084	Positive charged surface: 334.685	Negative charged surface: 313.399	Volume: 355.625
Hydrophobic surface: 545.592	Hydrophilic surface: 102.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.