MMsINC Database Search


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MMsINC code: MMs02614876

Type: Ionized
Formula: C₁₉H₂₄NO₄S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OC(=O)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C19H23NO4S/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5317 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -3.75047	SlogP: 1.6183	Reactive groups: 0

Topological Properties
Globularity: 0.118779	Sterimol/B1: 1.9769	Sterimol/B2: 2.90406	Sterimol/B3: 5.6296
Sterimol/B4: 10.6338	Sterimol/L: 15.3773

Surface and Volume Properties
Accessible surface: 649.811	Positive charged surface: 403.157	Negative charged surface: 246.654	Volume: 353.625
Hydrophobic surface: 503.799	Hydrophilic surface: 146.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02614875
PEAKDALE-ZINC01740731