MMsINC Database Search


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MMsINC code: MMs01000789

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2ncccc2c(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)13-3-2-10-17-16(13)14/h2-10,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2915 kcal/mol

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

Topological Properties
Globularity: 0.305862	Sterimol/B1: 2.13367	Sterimol/B2: 4.03027	Sterimol/B3: 5.46751
Sterimol/B4: 7.30097	Sterimol/L: 12.6907

Surface and Volume Properties
Accessible surface: 512.074	Positive charged surface: 293.854	Negative charged surface: 213.511	Volume: 277.625
Hydrophobic surface: 376.867	Hydrophilic surface: 135.207

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.