MMsINC Database Search


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MMsINC code: MMs01625483

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O4S/c1-15-2-4-16(5-3-15)14-20-19(22)17-6-8-18(9-7-17)26(23,24)21-10-12-25-13-11-21/h2-9H,10-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7422 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.97787	SlogP: 2.21232	Reactive groups: 0

Topological Properties
Globularity: 0.045756	Sterimol/B1: 2.68156	Sterimol/B2: 4.05067	Sterimol/B3: 4.05404
Sterimol/B4: 7.38289	Sterimol/L: 19.1266

Surface and Volume Properties
Accessible surface: 642.861	Positive charged surface: 401.803	Negative charged surface: 241.059	Volume: 350.375
Hydrophobic surface: 528.201	Hydrophilic surface: 114.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.