MMsINC Database Search


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MMsINC code: MMs03135158

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(=O)(Cc1cc(cc(c1)C)C)Cc1cc(cc(c1)C)C

InChI:

InChI=1/C18H22O2S/c1-13-5-14(2)8-17(7-13)11-21(19,20)12-18-9-15(3)6-16(4)10-18/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7489 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.13319	SlogP: 4.56808	Reactive groups: 0

Topological Properties
Globularity: 0.0645023	Sterimol/B1: 2.24505	Sterimol/B2: 2.46089	Sterimol/B3: 4.37285
Sterimol/B4: 7.25022	Sterimol/L: 15.128

Surface and Volume Properties
Accessible surface: 584.121	Positive charged surface: 358.841	Negative charged surface: 225.279	Volume: 308.875
Hydrophobic surface: 539.751	Hydrophilic surface: 44.37

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.