MMsINC Database Search


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MMsINC code: MMs02590598

Type: Neutral
Formula: C₁₁H₁₄BrN₃OS

SMILES:

Brc1cc(\C=N\N=C(/S)\NC)c(OCC)cc1

InChI:

InChI=1/C11H14BrN3OS/c1-3-16-10-5-4-9(12)6-8(10)7-14-15-11(17)13-2/h4-7H,3H2,1-2H3,(H2,13,15,17)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6085 kcal/mol

Physical Properties
Molecular Weight: 316.223 g/mol	logS: -4.37742	SlogP: 2.6869	Reactive groups: 0

Topological Properties
Globularity: 0.013864	Sterimol/B1: 2.37699	Sterimol/B2: 2.37862	Sterimol/B3: 2.56159
Sterimol/B4: 7.82824	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 492.501	Positive charged surface: 299.224	Negative charged surface: 193.277	Volume: 258.5
Hydrophobic surface: 377.947	Hydrophilic surface: 114.554

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.