MMsINC Database Search


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MMsINC code: MMs00116979

Type: Neutral
Formula: C₁₈H₁₆OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccc(C)c(C)c1C

InChI:

InChI=1/C18H16OS/c1-11-8-9-14(13(3)12(11)2)10-17-18(19)15-6-4-5-7-16(15)20-17/h4-10H,1-3H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8088 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -6.02535	SlogP: 4.94136	Reactive groups: 1

Topological Properties
Globularity: 0.0240671	Sterimol/B1: 2.2939	Sterimol/B2: 2.66437	Sterimol/B3: 3.19448
Sterimol/B4: 6.54504	Sterimol/L: 15.6987

Surface and Volume Properties
Accessible surface: 513.838	Positive charged surface: 277.718	Negative charged surface: 236.12	Volume: 279.125
Hydrophobic surface: 447.764	Hydrophilic surface: 66.074

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.