MMsINC Database Search


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MMsINC code: MMs01236510

Type: Ionized
Formula: C₁₉H₂₂NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C19H23NO4S/c1-12-10-13(2)15(4)18(14(12)3)25(23,24)20-17(19(21)22)11-16-8-6-5-7-9-16/h5-10,17,20H,11H2,1-4H3,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9072 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -4.5773	SlogP: 1.55975	Reactive groups: 0

Topological Properties
Globularity: 0.509312	Sterimol/B1: 2.38613	Sterimol/B2: 3.55988	Sterimol/B3: 6.15115
Sterimol/B4: 7.41998	Sterimol/L: 12.7047

Surface and Volume Properties
Accessible surface: 516.577	Positive charged surface: 280.029	Negative charged surface: 236.549	Volume: 341.25
Hydrophobic surface: 384.06	Hydrophilic surface: 132.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01236509
ENAMINE-ZINC00948471