MMsINC Database Search


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MMsINC code: MMs02108654

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(c1ccc(NC(=O)c2ccccc2C)cc1C#N)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3S/c1-15-7-10-19(11-8-15)28(26,27)21-12-9-18(13-17(21)14-23)24-22(25)20-6-4-3-5-16(20)2/h3-13H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.001 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.61819	SlogP: 4.26022	Reactive groups: 0

Topological Properties
Globularity: 0.0789624	Sterimol/B1: 2.38556	Sterimol/B2: 3.20554	Sterimol/B3: 5.82403
Sterimol/B4: 7.08922	Sterimol/L: 19.0917

Surface and Volume Properties
Accessible surface: 639.457	Positive charged surface: 324.46	Negative charged surface: 314.997	Volume: 359.5
Hydrophobic surface: 510.632	Hydrophilic surface: 128.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.