MMsINC Database Search


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MMsINC code: MMs03487771

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccccc1OCc1ccccc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C23H19NO3S/c1-18-11-13-21(14-12-18)28(25,26)22(16-24)15-20-9-5-6-10-23(20)27-17-19-7-3-2-4-8-19/h2-15H,17H2,1H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.284 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.53441	SlogP: 5.1788	Reactive groups: 0

Topological Properties
Globularity: 0.149486	Sterimol/B1: 3.03463	Sterimol/B2: 3.07088	Sterimol/B3: 6.87538
Sterimol/B4: 9.94339	Sterimol/L: 14.8364

Surface and Volume Properties
Accessible surface: 654.674	Positive charged surface: 342.856	Negative charged surface: 311.818	Volume: 369.625
Hydrophobic surface: 548.674	Hydrophilic surface: 106

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.