MMsINC Database Search


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MMsINC code: MMs02523826

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c2ncccc2ccc1

InChI:

InChI=1/C14H11N3O2S/c18-20(19,17-12-6-3-8-15-10-12)13-7-1-4-11-5-2-9-16-14(11)13/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9445 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -2.37712	SlogP: 2.4306	Reactive groups: 0

Topological Properties
Globularity: 0.300584	Sterimol/B1: 2.4827	Sterimol/B2: 3.409	Sterimol/B3: 5.62928
Sterimol/B4: 7.07419	Sterimol/L: 11.8118

Surface and Volume Properties
Accessible surface: 466.111	Positive charged surface: 275.463	Negative charged surface: 186.204	Volume: 249
Hydrophobic surface: 370.278	Hydrophilic surface: 95.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.