MMsINC Database Search


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MMsINC code: MMs02367982

Type: Neutral
Formula: C₁₆H₁₈S

SMILES:

S(Cc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H18S/c1-13-3-7-15(8-4-13)11-17-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7843 kcal/mol

Physical Properties
Molecular Weight: 242.386 g/mol	logS: -5.06606	SlogP: 5.26964	Reactive groups: 0

Topological Properties
Globularity: 0.0805801	Sterimol/B1: 2.16828	Sterimol/B2: 3.56297	Sterimol/B3: 3.74217
Sterimol/B4: 5.22114	Sterimol/L: 17.3145

Surface and Volume Properties
Accessible surface: 528.328	Positive charged surface: 318.866	Negative charged surface: 209.462	Volume: 263.5
Hydrophobic surface: 490.867	Hydrophilic surface: 37.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.