MMsINC Database Search


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MMsINC code: MMs00126020

Type: Neutral
Formula: C₁₁H₁₃BrN₂S

SMILES:

BrCC1SC(=NC1)Nc1cc(ccc1)C

InChI:

InChI=1/C11H13BrN2S/c1-8-3-2-4-9(5-8)14-11-13-7-10(6-12)15-11/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5848 kcal/mol

Physical Properties
Molecular Weight: 285.209 g/mol	logS: -4.44587	SlogP: 3.27322	Reactive groups: 1

Topological Properties
Globularity: 0.0510633	Sterimol/B1: 1.969	Sterimol/B2: 3.00905	Sterimol/B3: 3.71588
Sterimol/B4: 6.8075	Sterimol/L: 14.3215

Surface and Volume Properties
Accessible surface: 469.403	Positive charged surface: 250.815	Negative charged surface: 218.588	Volume: 236.375
Hydrophobic surface: 314.41	Hydrophilic surface: 154.993

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.