MMsINC Database Search


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MMsINC code: MMs01860704

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(n1c2c3cc(ccc3[nH]c2c2c1cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O2S/c1-14-7-10-16(11-8-14)27(25,26)24-20-6-4-3-5-17(20)21-22(24)18-13-15(2)9-12-19(18)23-21/h3-13,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2485 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.66896	SlogP: 5.12964	Reactive groups: 0

Topological Properties
Globularity: 0.142892	Sterimol/B1: 2.22277	Sterimol/B2: 2.26342	Sterimol/B3: 6.02857
Sterimol/B4: 11.1261	Sterimol/L: 13.4538

Surface and Volume Properties
Accessible surface: 595.649	Positive charged surface: 291.545	Negative charged surface: 304.104	Volume: 347.125
Hydrophobic surface: 528.332	Hydrophilic surface: 67.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.