MMsINC Database Search


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MMsINC code: MMs01546435

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C18H15NO4S/c1-2-22-14-6-3-12(4-7-14)16(20)10-23-18(21)13-5-8-15-17(9-13)24-11-19-15/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3023 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -4.92856	SlogP: 3.7347	Reactive groups: 0

Topological Properties
Globularity: 0.00414204	Sterimol/B1: 2.3754	Sterimol/B2: 2.37583	Sterimol/B3: 3.35869
Sterimol/B4: 5.35043	Sterimol/L: 21.5239

Surface and Volume Properties
Accessible surface: 600.86	Positive charged surface: 345.637	Negative charged surface: 255.223	Volume: 311.625
Hydrophobic surface: 439.7	Hydrophilic surface: 161.16

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.