MMsINC Database Search


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MMsINC code: MMs02659067

Type: Neutral
Formula: C₁₄H₁₁BrN₂S

SMILES:

Brc1cc2NC(=S)N(c2cc1)Cc1ccccc1

InChI:

InChI=1/C14H11BrN2S/c15-11-6-7-13-12(8-11)16-14(18)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2339 kcal/mol

Physical Properties
Molecular Weight: 319.226 g/mol	logS: -5.81243	SlogP: 4.4325	Reactive groups: 0

Topological Properties
Globularity: 0.125603	Sterimol/B1: 2.26583	Sterimol/B2: 3.37519	Sterimol/B3: 4.76392
Sterimol/B4: 6.88445	Sterimol/L: 13.6553

Surface and Volume Properties
Accessible surface: 482.755	Positive charged surface: 204.039	Negative charged surface: 278.716	Volume: 259.5
Hydrophobic surface: 381.284	Hydrophilic surface: 101.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.