MMsINC Database Search


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MMsINC code: MMs01065705

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S₂

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C14H13N3O2S2/c18-21(19,16-11-13-3-1-10-20-13)14-6-4-12(5-7-14)17-9-2-8-15-17/h1-10,16H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.775 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -2.95134	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0865169	Sterimol/B1: 2.29561	Sterimol/B2: 3.02396	Sterimol/B3: 4.19269
Sterimol/B4: 7.08167	Sterimol/L: 17.0359

Surface and Volume Properties
Accessible surface: 541.572	Positive charged surface: 249.844	Negative charged surface: 291.728	Volume: 276.75
Hydrophobic surface: 421.689	Hydrophilic surface: 119.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.