MMsINC Database Search


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MMsINC code: MMs01696666

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)NCCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8219 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.03244	SlogP: 2.11302	Reactive groups: 1

Topological Properties
Globularity: 0.0468812	Sterimol/B1: 1.969	Sterimol/B2: 3.2999	Sterimol/B3: 4.29209
Sterimol/B4: 10.5194	Sterimol/L: 18.2709

Surface and Volume Properties
Accessible surface: 670.735	Positive charged surface: 434.012	Negative charged surface: 236.723	Volume: 358.5
Hydrophobic surface: 535.682	Hydrophilic surface: 135.053

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.