MMsINC Database Search


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

MMsINC code: MMs02038397

Type: Ionized
Formula: C₁₈H₂₀NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8086 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -4.23728	SlogP: 1.86696	Reactive groups: 0

Topological Properties
Globularity: 0.151082	Sterimol/B1: 2.83129	Sterimol/B2: 3.8335	Sterimol/B3: 6.19422
Sterimol/B4: 6.77941	Sterimol/L: 14.5996

Surface and Volume Properties
Accessible surface: 551.468	Positive charged surface: 289.932	Negative charged surface: 261.535	Volume: 325.625
Hydrophobic surface: 423.285	Hydrophilic surface: 128.183

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:

MMs02038396
IFLAB-ZINC04305397