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MMsINC code: MMs02139072

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

s1cccc1\C=C\C(=O)Nc1cc(C(=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9266 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.377	SlogP: 2.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0107243	Sterimol/B1: 3.04205	Sterimol/B2: 3.23044	Sterimol/B3: 4.24054
Sterimol/B4: 4.64235	Sterimol/L: 19.7587

Surface and Volume Properties
Accessible surface: 593.526	Positive charged surface: 308.835	Negative charged surface: 284.691	Volume: 316
Hydrophobic surface: 462.816	Hydrophilic surface: 130.71

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

MMs02139071
MAYBRIDGE-ZINC00139268