MMsINC Database Search


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

MMsINC code: MMs00879527

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S1CC(NC1c1ccc(OCc2ccc(cc2)C)cc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO3S/c1-12-2-4-13(5-3-12)10-22-15-8-6-14(7-9-15)17-19-16(11-23-17)18(20)21/h2-9,16-17,19H,10-11H2,1H3,(H,20,21)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5588 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.69532	SlogP: 2.38942	Reactive groups: 0

Topological Properties
Globularity: 0.0527871	Sterimol/B1: 3.26188	Sterimol/B2: 4.17908	Sterimol/B3: 4.30016
Sterimol/B4: 4.65329	Sterimol/L: 19.1162

Surface and Volume Properties
Accessible surface: 595.651	Positive charged surface: 325.832	Negative charged surface: 269.819	Volume: 313.875
Hydrophobic surface: 438.448	Hydrophilic surface: 157.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00879526
CHEMDIV-ZINC02472431