MMsINC Database Search


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MMsINC code: MMs01317064

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2S/c1-16-11-13-19(14-12-16)24(22,23)21-20-10-6-5-9-18(20)15-17-7-3-2-4-8-17/h2-14,21H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4134 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.32357	SlogP: 4.38659	Reactive groups: 0

Topological Properties
Globularity: 0.390597	Sterimol/B1: 2.93025	Sterimol/B2: 4.24545	Sterimol/B3: 6.35537
Sterimol/B4: 6.89911	Sterimol/L: 11.8841

Surface and Volume Properties
Accessible surface: 522.169	Positive charged surface: 283.812	Negative charged surface: 238.357	Volume: 324
Hydrophobic surface: 451.276	Hydrophilic surface: 70.893

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.