MMsINC Database Search


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MMsINC code: MMs03533860

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)21(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-16H,1H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.739 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -6.10666	SlogP: 4.96702	Reactive groups: 0

Topological Properties
Globularity: 0.11865	Sterimol/B1: 2.18664	Sterimol/B2: 2.70139	Sterimol/B3: 5.23448
Sterimol/B4: 10.813	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 549.906	Positive charged surface: 276.267	Negative charged surface: 273.639	Volume: 322.125
Hydrophobic surface: 506.505	Hydrophilic surface: 43.401

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.