MMsINC Database Search


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MMsINC code: MMs01508846

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H21NO6S/c1-4-20(5-2)27(23,24)17-12-8-15(9-13-17)19(22)26-16-10-6-14(7-11-16)18(21)25-3/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3785 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -4.44865	SlogP: 2.7229	Reactive groups: 0

Topological Properties
Globularity: 0.0432288	Sterimol/B1: 2.44455	Sterimol/B2: 3.60676	Sterimol/B3: 4.42268
Sterimol/B4: 6.42964	Sterimol/L: 20.7507

Surface and Volume Properties
Accessible surface: 655.78	Positive charged surface: 400.338	Negative charged surface: 255.442	Volume: 353.375
Hydrophobic surface: 490.359	Hydrophilic surface: 165.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.