MMsINC Database Search


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MMsINC code: MMs00197489

Type: Neutral
Formula: C₁₉H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H14N2O3S/c22-25(23,16-6-2-1-3-7-16)21-15-12-10-14(11-13-15)19-20-17-8-4-5-9-18(17)24-19/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9577 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -6.36239	SlogP: 4.2956	Reactive groups: 0

Topological Properties
Globularity: 0.0660708	Sterimol/B1: 2.55834	Sterimol/B2: 3.04207	Sterimol/B3: 4.22406
Sterimol/B4: 7.47097	Sterimol/L: 16.6073

Surface and Volume Properties
Accessible surface: 578.747	Positive charged surface: 307.597	Negative charged surface: 271.151	Volume: 312.75
Hydrophobic surface: 458.68	Hydrophilic surface: 120.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.