MMsINC Database Search


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MMsINC code: MMs00730762

Type: Neutral
Formula: C₁₀H₇BrN₂OS

SMILES:

Brc1sc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C10H7BrN2OS/c11-8-5-4-7(15-8)10(14)13-9-3-1-2-6-12-9/h1-6H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7603 kcal/mol

Physical Properties
Molecular Weight: 283.149 g/mol	logS: -3.61631	SlogP: 3.1579	Reactive groups: 0

Topological Properties
Globularity: 0.00049551	Sterimol/B1: 2.18906	Sterimol/B2: 2.27806	Sterimol/B3: 3.10431
Sterimol/B4: 4.83837	Sterimol/L: 14.885

Surface and Volume Properties
Accessible surface: 438.666	Positive charged surface: 182.461	Negative charged surface: 256.206	Volume: 212
Hydrophobic surface: 382.755	Hydrophilic surface: 55.911

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.