MMsINC Database Search


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MMsINC code: MMs00884800

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2c(nccc2)c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O3S/c1-11-4-6-12(7-5-11)22(20,21)18-14-8-9-15(19)16-13(14)3-2-10-17-16/h2-10,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9492 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.74723	SlogP: 3.04962	Reactive groups: 0

Topological Properties
Globularity: 0.319351	Sterimol/B1: 2.20414	Sterimol/B2: 4.48315	Sterimol/B3: 5.14644
Sterimol/B4: 7.21346	Sterimol/L: 12.7614

Surface and Volume Properties
Accessible surface: 509.782	Positive charged surface: 287.868	Negative charged surface: 217.86	Volume: 278.25
Hydrophobic surface: 367.575	Hydrophilic surface: 142.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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.