MMsINC Database Search


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MMsINC code: MMs01053846

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S₂

SMILES:

S(C)c1cc(NS(=O)(=O)c2ccc(-n3nccc3)cc2)ccc1

InChI:

InChI=1/C16H15N3O2S2/c1-22-15-5-2-4-13(12-15)18-23(20,21)16-8-6-14(7-9-16)19-11-3-10-17-19/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5 kcal/mol

Physical Properties
Molecular Weight: 345.447 g/mol	logS: -4.22203	SlogP: 3.395	Reactive groups: 0

Topological Properties
Globularity: 0.125457	Sterimol/B1: 2.34707	Sterimol/B2: 3.22804	Sterimol/B3: 4.85833
Sterimol/B4: 9.50698	Sterimol/L: 14.9565

Surface and Volume Properties
Accessible surface: 567.835	Positive charged surface: 280.65	Negative charged surface: 287.186	Volume: 304.875
Hydrophobic surface: 410.328	Hydrophilic surface: 157.507

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.