MMsINC Database Search


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MMsINC code: MMs02121715

Type: Neutral
Formula: C₁₂H₈BrN₃S

SMILES:

Brc1ccsc1-c1nc(ncc1)-n1cccc1

InChI:

InChI=1/C12H8BrN3S/c13-9-4-8-17-11(9)10-3-5-14-12(15-10)16-6-1-2-7-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1863 kcal/mol

Physical Properties
Molecular Weight: 306.187 g/mol	logS: -4.15869	SlogP: 3.7583	Reactive groups: 0

Topological Properties
Globularity: 2.92321e-07	Sterimol/B1: 2.18035	Sterimol/B2: 2.18965	Sterimol/B3: 2.81142
Sterimol/B4: 7.15119	Sterimol/L: 14.4204

Surface and Volume Properties
Accessible surface: 444.441	Positive charged surface: 187.48	Negative charged surface: 256.961	Volume: 237.25
Hydrophobic surface: 383.1	Hydrophilic surface: 61.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.