MMsINC Database Search


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MMsINC code: MMs00088552

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1ccc(Nc2scc(n2)-c2ccncc2)cc1

InChI:

InChI=1/C14H10BrN3S/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9779 kcal/mol

Physical Properties
Molecular Weight: 332.225 g/mol	logS: -4.704	SlogP: 4.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0155868	Sterimol/B1: 2.097	Sterimol/B2: 3.23438	Sterimol/B3: 3.28548
Sterimol/B4: 4.56982	Sterimol/L: 17.0342

Surface and Volume Properties
Accessible surface: 513.89	Positive charged surface: 253.815	Negative charged surface: 260.075	Volume: 267.25
Hydrophobic surface: 456.038	Hydrophilic surface: 57.852

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.