MMsINC Database Search


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MMsINC code: MMs01980542

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCc2ccccc2)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C23H19NO3S/c24-18-23(28(25,26)22-9-5-2-6-10-22)17-20-11-13-21(14-12-20)27-16-15-19-7-3-1-4-8-19/h1-14,17H,15-16H2/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7472 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.12196	SlogP: 4.64645	Reactive groups: 0

Topological Properties
Globularity: 0.0486332	Sterimol/B1: 3.80603	Sterimol/B2: 3.85959	Sterimol/B3: 4.53048
Sterimol/B4: 5.03366	Sterimol/L: 20.8031

Surface and Volume Properties
Accessible surface: 674.962	Positive charged surface: 341.198	Negative charged surface: 333.764	Volume: 370.5
Hydrophobic surface: 565.265	Hydrophilic surface: 109.697

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.