MMsINC Database Search


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MMsINC code: MMs01376520

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

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

InChI:

InChI=1/C19H22N2O5S/c1-14-9-11-17(12-10-14)27(24,25)20-15(2)19(23)26-13-18(22)21(3)16-7-5-4-6-8-16/h4-12,15,20H,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4237 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.3226	SlogP: 1.86802	Reactive groups: 0

Topological Properties
Globularity: 0.0434715	Sterimol/B1: 2.3897	Sterimol/B2: 3.00805	Sterimol/B3: 4.70569
Sterimol/B4: 7.77553	Sterimol/L: 19.2911

Surface and Volume Properties
Accessible surface: 665.753	Positive charged surface: 386.144	Negative charged surface: 279.61	Volume: 358
Hydrophobic surface: 507.022	Hydrophilic surface: 158.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.