MMsINC Database Search


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MMsINC code: MMs02728436

Type: Neutral
Formula: C₁₇H₁₇BrClN₃S

SMILES:

BrCC1SC(=NC1)N(Cc1ccccc1Cl)Cc1cccnc1

InChI:

InChI=1/C17H17BrClN3S/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19/h1-7,9,15H,8,10-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.447 kcal/mol

Physical Properties
Molecular Weight: 410.767 g/mol	logS: -5.05405	SlogP: 5.1363	Reactive groups: 1

Topological Properties
Globularity: 0.0926977	Sterimol/B1: 3.43678	Sterimol/B2: 3.93613	Sterimol/B3: 5.39275
Sterimol/B4: 6.1811	Sterimol/L: 14.3885

Surface and Volume Properties
Accessible surface: 575.603	Positive charged surface: 320.058	Negative charged surface: 255.545	Volume: 340.875
Hydrophobic surface: 434.783	Hydrophilic surface: 140.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.