MMsINC Database Search


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MMsINC code: MMs00527272

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C19H21NO6S/c1-4-20(5-2)27(23,24)15-12-10-14(11-13-15)18(21)26-17-9-7-6-8-16(17)19(22)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)=82.3208 kcal/mol

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

Topological Properties
Globularity: 0.0651554	Sterimol/B1: 2.42177	Sterimol/B2: 3.64762	Sterimol/B3: 5.18348
Sterimol/B4: 7.31083	Sterimol/L: 17.6821

Surface and Volume Properties
Accessible surface: 643.923	Positive charged surface: 401.247	Negative charged surface: 242.676	Volume: 355.25
Hydrophobic surface: 498.954	Hydrophilic surface: 144.969

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.