MMsINC Database Search


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MMsINC code: MMs02400791

Type: Neutral
Formula: C₂₁H₁₈OS

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C21H18OS/c1-17(22)23-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.993 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -6.28079	SlogP: 5.5697	Reactive groups: 0

Topological Properties
Globularity: 0.568947	Sterimol/B1: 2.11431	Sterimol/B2: 5.56895	Sterimol/B3: 6.28825
Sterimol/B4: 7.43273	Sterimol/L: 12.7283

Surface and Volume Properties
Accessible surface: 538.48	Positive charged surface: 299.307	Negative charged surface: 239.172	Volume: 314.875
Hydrophobic surface: 511.821	Hydrophilic surface: 26.659

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.