MMsINC Database Search


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MMsINC code: MMs01319625

Type: Neutral
Formula: C₁₇H₁₄BrClN₄O₂S

SMILES:

Brc1ccc(S(=O)(=O)N\N=C\c2c(nn(c2Cl)-c2ccccc2)C)cc1

InChI:

InChI=1/C17H14BrClN4O2S/c1-12-16(17(19)23(21-12)14-5-3-2-4-6-14)11-20-22-26(24,25)15-9-7-13(18)8-10-15/h2-11,22H,1H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.982 kcal/mol

Physical Properties
Molecular Weight: 453.748 g/mol	logS: -6.11588	SlogP: 3.90902	Reactive groups: 0

Topological Properties
Globularity: 0.0746278	Sterimol/B1: 2.02359	Sterimol/B2: 3.31296	Sterimol/B3: 5.75132
Sterimol/B4: 10.2911	Sterimol/L: 15.5244

Surface and Volume Properties
Accessible surface: 632.258	Positive charged surface: 263.419	Negative charged surface: 368.839	Volume: 353.875
Hydrophobic surface: 514.188	Hydrophilic surface: 118.07

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.