MMsINC Database Search


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MMsINC code: MMs01490595

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCCOc1ccccc1)=O

InChI:

InChI=1/C19H21NO5S/c21-19(25-14-13-24-17-8-2-1-3-9-17)16-7-6-10-18(15-16)26(22,23)20-11-4-5-12-20/h1-3,6-10,15H,4-5,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7763 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.07727	SlogP: 2.7069	Reactive groups: 0

Topological Properties
Globularity: 0.0493819	Sterimol/B1: 3.08887	Sterimol/B2: 3.8757	Sterimol/B3: 5.00053
Sterimol/B4: 5.25165	Sterimol/L: 19.6261

Surface and Volume Properties
Accessible surface: 657.642	Positive charged surface: 404.773	Negative charged surface: 252.869	Volume: 346.25
Hydrophobic surface: 556.208	Hydrophilic surface: 101.434

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.