MMsINC Database Search


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MMsINC code: MMs02159774

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1ccc(cc1)-c1nc(sc1)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4285 kcal/mol

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

Topological Properties
Globularity: 0.0129817	Sterimol/B1: 2.13109	Sterimol/B2: 2.94431	Sterimol/B3: 3.21459
Sterimol/B4: 4.87226	Sterimol/L: 17.8155

Surface and Volume Properties
Accessible surface: 504.588	Positive charged surface: 247.481	Negative charged surface: 257.108	Volume: 267.625
Hydrophobic surface: 450.022	Hydrophilic surface: 54.566

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.