MMsINC Database Search


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MMsINC code: MMs00126018

Type: Neutral
Formula: C₁₀H₁₁BrN₂S

SMILES:

BrCC1SC(=NC1)Nc1ccccc1

InChI:

InChI=1/C10H11BrN2S/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9795 kcal/mol

Physical Properties
Molecular Weight: 271.182 g/mol	logS: -3.97195	SlogP: 2.9648	Reactive groups: 1

Topological Properties
Globularity: 0.0477994	Sterimol/B1: 3.08139	Sterimol/B2: 3.15535	Sterimol/B3: 3.41344
Sterimol/B4: 4.70672	Sterimol/L: 14.1971

Surface and Volume Properties
Accessible surface: 438.963	Positive charged surface: 228.696	Negative charged surface: 210.268	Volume: 217.125
Hydrophobic surface: 282.773	Hydrophilic surface: 156.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.