MMsINC Database Search


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MMsINC code: MMs02962818

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCC(OC)OC)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O5S/c1-13-7-9-16(10-8-13)26(22,23)20-15-6-4-5-14(11-15)18(21)19-12-17(24-2)25-3/h4-11,17,20H,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8357 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.83278	SlogP: 2.14452	Reactive groups: 0

Topological Properties
Globularity: 0.0858492	Sterimol/B1: 1.969	Sterimol/B2: 4.20655	Sterimol/B3: 4.28377
Sterimol/B4: 8.32477	Sterimol/L: 16.2879

Surface and Volume Properties
Accessible surface: 643.827	Positive charged surface: 420.118	Negative charged surface: 223.709	Volume: 348
Hydrophobic surface: 510.336	Hydrophilic surface: 133.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.