MMsINC Database Search


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MMsINC code: MMs01134270

Type: Neutral
Formula: C₁₈H₁₈BrNO₃S

SMILES:

Brc1cc(ccc1)C(=O)N1CCSC1c1cccc(OC)c1OC

InChI:

InChI=1/C18H18BrNO3S/c1-22-15-8-4-7-14(16(15)23-2)18-20(9-10-24-18)17(21)12-5-3-6-13(19)11-12/h3-8,11,18H,9-10H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.738 kcal/mol

Physical Properties
Molecular Weight: 408.316 g/mol	logS: -5.40552	SlogP: 4.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0969886	Sterimol/B1: 2.45384	Sterimol/B2: 3.6261	Sterimol/B3: 4.65553
Sterimol/B4: 6.90485	Sterimol/L: 16.6567

Surface and Volume Properties
Accessible surface: 590.307	Positive charged surface: 348.994	Negative charged surface: 241.313	Volume: 338.125
Hydrophobic surface: 528.306	Hydrophilic surface: 62.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.