MMsINC Database Search


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MMsINC code: MMs02544485

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

s1c(cc(N)c1C(OC)=O)-c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H15NO3S/c1-21-18(20)17-15(19)11-16(23-17)12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-11H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5318 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.47205	SlogP: 4.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0435865	Sterimol/B1: 2.67693	Sterimol/B2: 3.33668	Sterimol/B3: 4.03861
Sterimol/B4: 6.25037	Sterimol/L: 18.8644

Surface and Volume Properties
Accessible surface: 573.672	Positive charged surface: 332.008	Negative charged surface: 241.664	Volume: 303.125
Hydrophobic surface: 487.587	Hydrophilic surface: 86.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.