MMsINC Database Search


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MMsINC code: MMs00441539

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O3S/c18-21(19,20)15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9177 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.17977	SlogP: 2.22637	Reactive groups: 0

Topological Properties
Globularity: 0.0335017	Sterimol/B1: 2.86253	Sterimol/B2: 3.33605	Sterimol/B3: 4.21912
Sterimol/B4: 7.23196	Sterimol/L: 14.646

Surface and Volume Properties
Accessible surface: 503.571	Positive charged surface: 250.059	Negative charged surface: 253.512	Volume: 270.75
Hydrophobic surface: 376.859	Hydrophilic surface: 126.712

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00441540
ASINEX-ZINC05993129