MMsINC Database Search


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MMsINC code: MMs02233777

Type: Neutral
Formula: C₁₈H₂₀S₃

SMILES:

S(SC(=S)C(c1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H20S3/c1-18(2,3)21-20-17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.805 kcal/mol

Physical Properties
Molecular Weight: 332.556 g/mol	logS: -7.78027	SlogP: 6.3258	Reactive groups: 1

Topological Properties
Globularity: 0.177336	Sterimol/B1: 3.85872	Sterimol/B2: 4.59292	Sterimol/B3: 5.07185
Sterimol/B4: 5.59278	Sterimol/L: 13.506

Surface and Volume Properties
Accessible surface: 542.037	Positive charged surface: 286.55	Negative charged surface: 255.487	Volume: 321.625
Hydrophobic surface: 444.71	Hydrophilic surface: 97.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.