MMsINC Database Search


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MMsINC code: MMs02732236

Type: Neutral
Formula: C₈H₅BrN₂S

SMILES:

Brc1scc(c1)-c1ncncc1

InChI:

InChI=1/C8H5BrN2S/c9-8-3-6(4-12-8)7-1-2-10-5-11-7/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7968 kcal/mol

Physical Properties
Molecular Weight: 241.112 g/mol	logS: -3.73832	SlogP: 2.9676	Reactive groups: 0

Topological Properties
Globularity: 1.12312e-06	Sterimol/B1: 2.18435	Sterimol/B2: 2.18565	Sterimol/B3: 2.89118
Sterimol/B4: 5.07857	Sterimol/L: 11.9207

Surface and Volume Properties
Accessible surface: 373.806	Positive charged surface: 152.291	Negative charged surface: 221.515	Volume: 179.625
Hydrophobic surface: 311.556	Hydrophilic surface: 62.25

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.