MMsINC Database Search


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MMsINC code: MMs00493389

Type: Neutral
Formula: C₂₁H₁₈O₂S

SMILES:

S(=O)(=O)(C=C(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H18O2S/c1-17-12-14-20(15-13-17)24(22,23)16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.139 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -5.81745	SlogP: 4.67541	Reactive groups: 0

Topological Properties
Globularity: 0.157164	Sterimol/B1: 3.45059	Sterimol/B2: 4.85884	Sterimol/B3: 5.62181
Sterimol/B4: 7.08781	Sterimol/L: 15.2464

Surface and Volume Properties
Accessible surface: 585.965	Positive charged surface: 313.624	Negative charged surface: 272.341	Volume: 327.75
Hydrophobic surface: 546.458	Hydrophilic surface: 39.507

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.