MMsINC Database Search


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MMsINC code: MMs00266704

Type: Neutral
Formula: C₂₁H₂₀OS₂

SMILES:

S1Cc2cc(C)c(cc2CSC1c1ccc2c(cccc2)c1O)C

InChI:

InChI=1/C21H20OS2/c1-13-9-16-11-23-21(24-12-17(16)10-14(13)2)19-8-7-15-5-3-4-6-18(15)20(19)22/h3-10,21-22H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.478 kcal/mol

Physical Properties
Molecular Weight: 352.522 g/mol	logS: -7.577	SlogP: 6.96934	Reactive groups: 0

Topological Properties
Globularity: 0.0825108	Sterimol/B1: 2.44002	Sterimol/B2: 2.80473	Sterimol/B3: 5.24668
Sterimol/B4: 6.31218	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 573.204	Positive charged surface: 332.088	Negative charged surface: 230.985	Volume: 336.25
Hydrophobic surface: 488.286	Hydrophilic surface: 84.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.