MMsINC Database Search


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MMsINC code: MMs01483063

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCc1cc(ccc1OCC)C(=O)C)=O

InChI:

InChI=1/C20H23NO6S/c1-5-26-19-10-9-15(14(2)22)11-17(19)13-27-20(23)16-7-6-8-18(12-16)28(24,25)21(3)4/h6-12H,5,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6747 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.13793	SlogP: 3.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0283401	Sterimol/B1: 1.969	Sterimol/B2: 3.47801	Sterimol/B3: 3.65897
Sterimol/B4: 10.625	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 693.698	Positive charged surface: 433.439	Negative charged surface: 260.259	Volume: 373.25
Hydrophobic surface: 530.513	Hydrophilic surface: 163.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.