MMsINC Database Search


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MMsINC code: MMs01981546

Type: Neutral
Formula: C₂₂H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccccc1OCc1ccccc1)\C#N)c1ccccc1

InChI:

InChI=1/C22H17NO3S/c23-16-21(27(24,25)20-12-5-2-6-13-20)15-19-11-7-8-14-22(19)26-17-18-9-3-1-4-10-18/h1-15H,17H2/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0313 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -6.06049	SlogP: 4.87038	Reactive groups: 0

Topological Properties
Globularity: 0.105294	Sterimol/B1: 2.5132	Sterimol/B2: 3.80759	Sterimol/B3: 4.12898
Sterimol/B4: 10.5791	Sterimol/L: 14.7728

Surface and Volume Properties
Accessible surface: 647.378	Positive charged surface: 313.705	Negative charged surface: 333.673	Volume: 354.625
Hydrophobic surface: 539.605	Hydrophilic surface: 107.773

Pharmacophoric Properties
Hydrogen bond donors: 0	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.