MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02580547

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-9-7-15(8-10-16)19-17(20)12-24-11-13-3-5-14(6-4-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.832 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.95419	SlogP: 2.5871	Reactive groups: 0

Topological Properties
Globularity: 0.0461525	Sterimol/B1: 4.07905	Sterimol/B2: 4.32663	Sterimol/B3: 4.54016
Sterimol/B4: 5.30425	Sterimol/L: 19.8791

Surface and Volume Properties
Accessible surface: 622.651	Positive charged surface: 348.833	Negative charged surface: 273.818	Volume: 324.75
Hydrophobic surface: 422.035	Hydrophilic surface: 200.616

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

search links for this molecule:

Parent related molecule:

MMs02580546
OTAVA-ZINC02887374