MMsINC Database Search


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MMsINC code: MMs02186711

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N\N=C(/C=C(/C=C/c1ccccc1)\C)\C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2S/c1-16-10-13-20(14-11-16)25(23,24)22-21-18(3)15-17(2)9-12-19-7-5-4-6-8-19/h4-15,22H,1-3H3/b12-9+,17-15+,21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.931 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.26166	SlogP: 4.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0802046	Sterimol/B1: 3.08403	Sterimol/B2: 3.21074	Sterimol/B3: 5.51851
Sterimol/B4: 6.99834	Sterimol/L: 19.1904

Surface and Volume Properties
Accessible surface: 642.035	Positive charged surface: 336.93	Negative charged surface: 305.105	Volume: 347.75
Hydrophobic surface: 572.323	Hydrophilic surface: 69.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.