MMsINC Database Search


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MMsINC code: MMs01289195

Type: Neutral
Formula: C₁₅H₁₀BrClN₂OS

SMILES:

Brc1cc2c(NC(=S)N(Cc3ccccc3Cl)C2=O)cc1

InChI:

InChI=1/C15H10BrClN2OS/c16-10-5-6-13-11(7-10)14(20)19(15(21)18-13)8-9-3-1-2-4-12(9)17/h1-7H,8H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7056 kcal/mol

Physical Properties
Molecular Weight: 381.681 g/mol	logS: -6.65945	SlogP: 4.7217	Reactive groups: 0

Topological Properties
Globularity: 0.114673	Sterimol/B1: 2.75265	Sterimol/B2: 4.47204	Sterimol/B3: 4.68867
Sterimol/B4: 5.43833	Sterimol/L: 14.2642

Surface and Volume Properties
Accessible surface: 511.588	Positive charged surface: 201.997	Negative charged surface: 309.591	Volume: 288.5
Hydrophobic surface: 411.163	Hydrophilic surface: 100.425

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.