MMsINC Database Search


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MMsINC code: MMs01347272

Type: Neutral
Formula: C₁₇H₁₇NO₆S

SMILES:

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

InChI:

InChI=1/C17H17NO6S/c1-18(2)25(21,22)15-10-6-13(7-11-15)17(20)24-14-8-4-12(5-9-14)16(19)23-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4186 kcal/mol

Physical Properties
Molecular Weight: 363.39 g/mol	logS: -3.79423	SlogP: 1.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0422204	Sterimol/B1: 2.10108	Sterimol/B2: 3.04429	Sterimol/B3: 4.2846
Sterimol/B4: 5.59558	Sterimol/L: 19.7125

Surface and Volume Properties
Accessible surface: 618.056	Positive charged surface: 397.643	Negative charged surface: 220.413	Volume: 321
Hydrophobic surface: 490.125	Hydrophilic surface: 127.931

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.