MMsINC Database Search


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MMsINC code: MMs02098342

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S₂

SMILES:

s1c(cnc1-c1ccccc1)-c1nn(S(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H13N3O2S2/c22-25(23,15-9-5-2-6-10-15)21-12-11-16(20-21)17-13-19-18(24-17)14-7-3-1-4-8-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.458 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -5.68115	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0519961	Sterimol/B1: 3.18246	Sterimol/B2: 4.41602	Sterimol/B3: 4.88234
Sterimol/B4: 5.18654	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 609.845	Positive charged surface: 294.473	Negative charged surface: 315.372	Volume: 322.375
Hydrophobic surface: 497.393	Hydrophilic surface: 112.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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.