MMsINC Database Search


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MMsINC code: MMs02193717

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)c1ccccc1O

InChI:

InChI=1/C15H12N2O3S/c18-13-8-1-2-9-14(13)21(19,20)17-12-7-3-5-11-6-4-10-16-15(11)12/h1-10,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0683 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.27331	SlogP: 2.7412	Reactive groups: 0

Topological Properties
Globularity: 0.0955918	Sterimol/B1: 3.01884	Sterimol/B2: 3.74431	Sterimol/B3: 5.03558
Sterimol/B4: 5.52737	Sterimol/L: 14.2267

Surface and Volume Properties
Accessible surface: 482.998	Positive charged surface: 258.81	Negative charged surface: 219.227	Volume: 259.625
Hydrophobic surface: 354.241	Hydrophilic surface: 128.757

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.