MMsINC Database Search


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MMsINC code: MMs01372990

Type: Neutral
Formula: C₁₅H₂₀BrNOS

SMILES:

Brc1ccc(cc1)C(NC(=O)CSC1CCCC1)C

InChI:

InChI=1/C15H20BrNOS/c1-11(12-6-8-13(16)9-7-12)17-15(18)10-19-14-4-2-3-5-14/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7744 kcal/mol

Physical Properties
Molecular Weight: 342.301 g/mol	logS: -4.89641	SlogP: 4.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0566281	Sterimol/B1: 2.11983	Sterimol/B2: 2.2625	Sterimol/B3: 5.20784
Sterimol/B4: 6.42578	Sterimol/L: 18.1852

Surface and Volume Properties
Accessible surface: 581.641	Positive charged surface: 325.362	Negative charged surface: 256.28	Volume: 297.875
Hydrophobic surface: 497.875	Hydrophilic surface: 83.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.