MMsINC Database Search


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MMsINC code: MMs00583211

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

S(=O)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7479 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -4.44675	SlogP: 3.47014	Reactive groups: 0

Topological Properties
Globularity: 0.137818	Sterimol/B1: 2.46509	Sterimol/B2: 2.8646	Sterimol/B3: 4.95447
Sterimol/B4: 5.42129	Sterimol/L: 14.2642

Surface and Volume Properties
Accessible surface: 460.754	Positive charged surface: 264.859	Negative charged surface: 195.895	Volume: 230.125
Hydrophobic surface: 414.273	Hydrophilic surface: 46.481

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.