MMsINC Database Search


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MMsINC code: MMs02820388

Type: Neutral
Formula: C₁₈H₂₀BrNO₅S₂

SMILES:

Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CCCCCC(OC)=O)C\1=O

InChI:

InChI=1/C18H20BrNO5S2/c1-24-13-9-11(8-12(19)16(13)22)10-14-17(23)20(18(26)27-14)7-5-3-4-6-15(21)25-2/h8-10,22H,3-7H2,1-2H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.109 kcal/mol

Physical Properties
Molecular Weight: 474.396 g/mol	logS: -5.91217	SlogP: 4.0979	Reactive groups: 1

Topological Properties
Globularity: 0.0334613	Sterimol/B1: 2.44626	Sterimol/B2: 4.30894	Sterimol/B3: 4.70719
Sterimol/B4: 8.09233	Sterimol/L: 20.5864

Surface and Volume Properties
Accessible surface: 704.789	Positive charged surface: 410.423	Negative charged surface: 294.367	Volume: 384.25
Hydrophobic surface: 483.141	Hydrophilic surface: 221.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.