MMsINC Database Search


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MMsINC code: MMs01430151

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H22N2O5S/c1-21(2)27(24,25)16-11-7-10-15(13-16)18(22)20-17(19(23)26-3)12-14-8-5-4-6-9-14/h4-11,13,17H,12H2,1-3H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6268 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.68211	SlogP: 1.45097	Reactive groups: 0

Topological Properties
Globularity: 0.135895	Sterimol/B1: 2.13268	Sterimol/B2: 6.16176	Sterimol/B3: 6.60727
Sterimol/B4: 7.34013	Sterimol/L: 16.1445

Surface and Volume Properties
Accessible surface: 654.03	Positive charged surface: 416.274	Negative charged surface: 237.756	Volume: 359
Hydrophobic surface: 538.486	Hydrophilic surface: 115.544

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.