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MMsINC code: MMs01989317

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S1CCN(C(=O)c2ccccc2C(O)=O)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H17NO4S/c1-23-13-8-6-12(7-9-13)17-19(10-11-24-17)16(20)14-4-2-3-5-15(14)18(21)22/h2-9,17H,10-11H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2521 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.23415	SlogP: 3.3767	Reactive groups: 0

Topological Properties
Globularity: 0.190903	Sterimol/B1: 2.50533	Sterimol/B2: 4.36098	Sterimol/B3: 5.05675
Sterimol/B4: 7.42966	Sterimol/L: 14.5664

Surface and Volume Properties
Accessible surface: 557.512	Positive charged surface: 351.696	Negative charged surface: 205.816	Volume: 311.25
Hydrophobic surface: 409.846	Hydrophilic surface: 147.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01989318
IFLAB-ZINC02455762