MMsINC Database Search


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MMsINC code: MMs01569739

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C19H21NO6S/c1-3-20-27(23,24)17-11-7-15(8-12-17)19(22)26-13-18(21)14-5-9-16(10-6-14)25-4-2/h5-12,20H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.61 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -4.40864	SlogP: 2.4232	Reactive groups: 0

Topological Properties
Globularity: 0.0262353	Sterimol/B1: 2.37402	Sterimol/B2: 2.50461	Sterimol/B3: 5.60553
Sterimol/B4: 6.43886	Sterimol/L: 22.3565

Surface and Volume Properties
Accessible surface: 686.88	Positive charged surface: 400.728	Negative charged surface: 286.152	Volume: 356
Hydrophobic surface: 476.116	Hydrophilic surface: 210.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.