MMsINC Database Search


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MMsINC code: MMs01649039

Type: Neutral
Formula: C₁₉H₁₇NO₆S

SMILES:

S(=O)(=O)(NCC(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)c1ccccc1

InChI:

InChI=1/C19H17NO6S/c1-13-7-8-16-14(10-18(21)26-17(16)9-13)12-25-19(22)11-20-27(23,24)15-5-3-2-4-6-15/h2-10,20H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7556 kcal/mol

Physical Properties
Molecular Weight: 387.412 g/mol	logS: -5.295	SlogP: 1.81912	Reactive groups: 1

Topological Properties
Globularity: 0.034583	Sterimol/B1: 3.42664	Sterimol/B2: 4.16023	Sterimol/B3: 4.93664
Sterimol/B4: 6.11077	Sterimol/L: 19.1613

Surface and Volume Properties
Accessible surface: 644.544	Positive charged surface: 331.168	Negative charged surface: 313.376	Volume: 338.25
Hydrophobic surface: 452.882	Hydrophilic surface: 191.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.