MMsINC Database Search


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MMsINC code: MMs03019224

Type: Neutral
Formula: C₁₂H₁₈BrNO₃S₂

SMILES:

Brc1ccc(cc1)CCCCNCCSS(O)(=O)=O

InChI:

InChI=1/C12H18BrNO3S2/c13-12-6-4-11(5-7-12)3-1-2-8-14-9-10-18-19(15,16)17/h4-7,14H,1-3,8-10H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.03959 kcal/mol

Physical Properties
Molecular Weight: 368.316 g/mol	logS: -4.11858	SlogP: 2.33167	Reactive groups: 0

Topological Properties
Globularity: 0.0471202	Sterimol/B1: 2.84615	Sterimol/B2: 3.1346	Sterimol/B3: 3.92559
Sterimol/B4: 5.01902	Sterimol/L: 19.0982

Surface and Volume Properties
Accessible surface: 586.309	Positive charged surface: 293.534	Negative charged surface: 292.774	Volume: 292.375
Hydrophobic surface: 411.05	Hydrophilic surface: 175.259

Pharmacophoric Properties
Hydrogen bond donors: 4	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.