MMsINC Database Search


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MMsINC code: MMs01423231

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H19NO3S/c1-16(23)17-12-14-20(15-13-17)26(24,25)22-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21-22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8668 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.07093	SlogP: 4.0526	Reactive groups: 0

Topological Properties
Globularity: 0.164686	Sterimol/B1: 2.98006	Sterimol/B2: 3.93934	Sterimol/B3: 5.68735
Sterimol/B4: 6.65369	Sterimol/L: 16.0352

Surface and Volume Properties
Accessible surface: 580.89	Positive charged surface: 302.383	Negative charged surface: 278.507	Volume: 346.75
Hydrophobic surface: 468.092	Hydrophilic surface: 112.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.