MMsINC Database Search


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MMsINC code: MMs02292138

Type: Neutral
Formula: C₂₀H₁₈O₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H18O2S/c1-16-10-8-9-15-19(16)23(21,22)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.721 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.22184	SlogP: 4.65382	Reactive groups: 0

Topological Properties
Globularity: 0.227727	Sterimol/B1: 2.43106	Sterimol/B2: 3.77928	Sterimol/B3: 4.8411
Sterimol/B4: 8.84869	Sterimol/L: 14.5589

Surface and Volume Properties
Accessible surface: 531.715	Positive charged surface: 283.13	Negative charged surface: 248.585	Volume: 310.125
Hydrophobic surface: 493.025	Hydrophilic surface: 38.69

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.