MMsINC Database Search


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MMsINC code: MMs01949599

Type: Neutral
Formula: C₁₄H₁₀BrN₃OS

SMILES:

Brc1cc2[nH]c(SCC(=O)c3ccccc3)nc2nc1

InChI:

InChI=1/C14H10BrN3OS/c15-10-6-11-13(16-7-10)18-14(17-11)20-8-12(19)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7301 kcal/mol

Physical Properties
Molecular Weight: 348.224 g/mol	logS: -6.59628	SlogP: 3.6954	Reactive groups: 0

Topological Properties
Globularity: 0.00281515	Sterimol/B1: 2.37453	Sterimol/B2: 2.37556	Sterimol/B3: 3.09209
Sterimol/B4: 5.52674	Sterimol/L: 18.2742

Surface and Volume Properties
Accessible surface: 538.713	Positive charged surface: 247.588	Negative charged surface: 291.125	Volume: 272.125
Hydrophobic surface: 395.109	Hydrophilic surface: 143.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.