MMsINC Database Search


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MMsINC code: MMs02660883

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S1(=O)(=O)c2c(cc(cc2C)C)Cc2c1cccc2

InChI:

InChI=1/C15H14O2S/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)18(15,16)17/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6754 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.14125	SlogP: 3.04041	Reactive groups: 0

Topological Properties
Globularity: 0.0466324	Sterimol/B1: 2.47934	Sterimol/B2: 2.54784	Sterimol/B3: 3.99879
Sterimol/B4: 6.45041	Sterimol/L: 13.4018

Surface and Volume Properties
Accessible surface: 446.948	Positive charged surface: 234.74	Negative charged surface: 212.208	Volume: 239.375
Hydrophobic surface: 395.122	Hydrophilic surface: 51.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.