MMsINC Database Search


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MMsINC code: MMs02313988

Type: Neutral
Formula: C₁₂H₁₂BrN₃S

SMILES:

Brc1cnc(SC)nc1Nc1ccc(cc1)C

InChI:

InChI=1/C12H12BrN3S/c1-8-3-5-9(6-4-8)15-11-10(13)7-14-12(16-11)17-2/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1007 kcal/mol

Physical Properties
Molecular Weight: 310.219 g/mol	logS: -5.40677	SlogP: 4.01302	Reactive groups: 0

Topological Properties
Globularity: 0.0316783	Sterimol/B1: 2.66466	Sterimol/B2: 2.77187	Sterimol/B3: 3.42853
Sterimol/B4: 7.66179	Sterimol/L: 13.2508

Surface and Volume Properties
Accessible surface: 495.788	Positive charged surface: 250.261	Negative charged surface: 245.526	Volume: 251.375
Hydrophobic surface: 423.805	Hydrophilic surface: 71.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.