MMsINC Database Search


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MMsINC code: MMs01485038

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

S(C)c1ncccc1C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2393 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -5.5051	SlogP: 3.27132	Reactive groups: 0

Topological Properties
Globularity: 0.0058134	Sterimol/B1: 2.37966	Sterimol/B2: 2.51205	Sterimol/B3: 4.0451
Sterimol/B4: 6.94066	Sterimol/L: 17.3463

Surface and Volume Properties
Accessible surface: 582.352	Positive charged surface: 330.057	Negative charged surface: 252.295	Volume: 309.625
Hydrophobic surface: 443.712	Hydrophilic surface: 138.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.