MMsINC Database Search


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MMsINC code: MMs01589416

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H19NO5S/c1-13-2-4-14(5-3-13)21-9-8-18-24(19,20)15-6-7-16-17(12-15)23-11-10-22-16/h2-7,12,18H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.964 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.7911	SlogP: 2.12352	Reactive groups: 0

Topological Properties
Globularity: 0.080342	Sterimol/B1: 3.03927	Sterimol/B2: 3.94941	Sterimol/B3: 4.31295
Sterimol/B4: 6.41756	Sterimol/L: 18.3385

Surface and Volume Properties
Accessible surface: 607.426	Positive charged surface: 385.118	Negative charged surface: 222.307	Volume: 312.125
Hydrophobic surface: 501.184	Hydrophilic surface: 106.242

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.