MMsINC Database Search


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MMsINC code: MMs01867147

Type: Neutral
Formula: C₁₇H₁₆BrClN₄O₂S

SMILES:

Brc1cc2[nH]c(SCC(=O)Nc3cc(C)c(Cl)cc3OC)nc2nc1C

InChI:

InChI=1/C17H16BrClN4O2S/c1-8-4-12(14(25-3)6-11(8)19)21-15(24)7-26-17-22-13-5-10(18)9(2)20-16(13)23-17/h4-6H,7H2,1-3H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9855 kcal/mol

Physical Properties
Molecular Weight: 455.764 g/mol	logS: -7.75199	SlogP: 4.73004	Reactive groups: 0

Topological Properties
Globularity: 0.0130781	Sterimol/B1: 2.19844	Sterimol/B2: 2.55254	Sterimol/B3: 3.37796
Sterimol/B4: 8.71496	Sterimol/L: 21.2062

Surface and Volume Properties
Accessible surface: 667.531	Positive charged surface: 355.946	Negative charged surface: 311.585	Volume: 359.375
Hydrophobic surface: 516.607	Hydrophilic surface: 150.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.