MMsINC Database Search


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MMsINC code: MMs00643548

Type: Neutral
Formula: C₁₇H₁₈BrNOS

SMILES:

Brc1cc(ccc1)CSCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H18BrNOS/c1-13(15-7-3-2-4-8-15)19-17(20)12-21-11-14-6-5-9-16(18)10-14/h2-10,13H,11-12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8149 kcal/mol

Physical Properties
Molecular Weight: 364.307 g/mol	logS: -5.70839	SlogP: 4.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0556143	Sterimol/B1: 2.01853	Sterimol/B2: 3.67398	Sterimol/B3: 4.27572
Sterimol/B4: 6.96669	Sterimol/L: 18.6895

Surface and Volume Properties
Accessible surface: 619.11	Positive charged surface: 308.461	Negative charged surface: 310.649	Volume: 318.375
Hydrophobic surface: 528.196	Hydrophilic surface: 90.914

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.