MMsINC Database Search


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MMsINC code: MMs01772056

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O3S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)21(18,19)20/h2-11H,1H3,(H,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5818 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.44551	SlogP: 2.4221	Reactive groups: 0

Topological Properties
Globularity: 0.197447	Sterimol/B1: 2.12559	Sterimol/B2: 2.22492	Sterimol/B3: 5.74946
Sterimol/B4: 7.6917	Sterimol/L: 13.3085

Surface and Volume Properties
Accessible surface: 477.835	Positive charged surface: 251.637	Negative charged surface: 226.198	Volume: 265.25
Hydrophobic surface: 339.989	Hydrophilic surface: 137.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01772057
IBS-ZINC01740002