MMsINC Database Search


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MMsINC code: MMs00071412

Type: Neutral
Formula: C₁₇H₁₈OS₂

SMILES:

S1Cc2cc(C)c(cc2CSC1c1ccccc1O)C

InChI:

InChI=1/C17H18OS2/c1-11-7-13-9-19-17(15-5-3-4-6-16(15)18)20-10-14(13)8-12(11)2/h3-8,17-18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.313 kcal/mol

Physical Properties
Molecular Weight: 302.462 g/mol	logS: -5.69912	SlogP: 5.81614	Reactive groups: 0

Topological Properties
Globularity: 0.101783	Sterimol/B1: 2.43374	Sterimol/B2: 2.51455	Sterimol/B3: 4.96728
Sterimol/B4: 5.6282	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 514.518	Positive charged surface: 307.321	Negative charged surface: 207.197	Volume: 291.5
Hydrophobic surface: 421.836	Hydrophilic surface: 92.682

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.