MMsINC Database Search


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MMsINC code: MMs01461688

Type: Neutral
Formula: C₁₆H₁₄BrN₃O₂S

SMILES:

Brc1ccc(S(=O)(=O)N\N=C\c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C16H14BrN3O2S/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-20-23(21,22)13-8-6-12(17)7-9-13/h2-10,19-20H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4532 kcal/mol

Physical Properties
Molecular Weight: 392.277 g/mol	logS: -5.20632	SlogP: 3.55122	Reactive groups: 0

Topological Properties
Globularity: 0.0956351	Sterimol/B1: 3.20069	Sterimol/B2: 3.23527	Sterimol/B3: 5.90506
Sterimol/B4: 6.42176	Sterimol/L: 15.9025

Surface and Volume Properties
Accessible surface: 575.288	Positive charged surface: 253.866	Negative charged surface: 315.607	Volume: 310.625
Hydrophobic surface: 438.743	Hydrophilic surface: 136.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.