MMsINC Database Search


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MMsINC code: MMs01468559

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C19H22N2O5S/c1-13-9-14(2)11-16(10-13)20-18(22)12-26-19(23)15-5-7-17(8-6-15)27(24,25)21(3)4/h5-11H,12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5228 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.62444	SlogP: 2.34924	Reactive groups: 0

Topological Properties
Globularity: 0.0229886	Sterimol/B1: 3.42884	Sterimol/B2: 4.15395	Sterimol/B3: 4.35217
Sterimol/B4: 5.74982	Sterimol/L: 20.7548

Surface and Volume Properties
Accessible surface: 675.192	Positive charged surface: 430.606	Negative charged surface: 244.585	Volume: 361.375
Hydrophobic surface: 534.435	Hydrophilic surface: 140.757

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.