MMsINC Database Search


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MMsINC code: MMs02133036

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1cc(ccc1)-c1nc(sc1)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7225 kcal/mol

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

Topological Properties
Globularity: 0.0133362	Sterimol/B1: 2.36746	Sterimol/B2: 2.48168	Sterimol/B3: 2.99942
Sterimol/B4: 5.89423	Sterimol/L: 16.7227

Surface and Volume Properties
Accessible surface: 505.741	Positive charged surface: 248.26	Negative charged surface: 257.481	Volume: 267
Hydrophobic surface: 449.038	Hydrophilic surface: 56.703

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.