MMsINC Database Search


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MMsINC code: MMs02698537

Type: Neutral
Formula: C₁₉H₁₅NO₂S

SMILES:

S(C)c1ncccc1C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C19H15NO2S/c1-23-18-17(8-5-13-20-18)19(21)22-16-11-9-15(10-12-16)14-6-3-2-4-7-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.858 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -5.99984	SlogP: 4.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0529282	Sterimol/B1: 2.52971	Sterimol/B2: 2.73463	Sterimol/B3: 4.49139
Sterimol/B4: 7.42019	Sterimol/L: 18.246

Surface and Volume Properties
Accessible surface: 578.086	Positive charged surface: 314.948	Negative charged surface: 252.867	Volume: 309.375
Hydrophobic surface: 514.231	Hydrophilic surface: 63.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.