MMsINC Database Search


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

MMsINC code: MMs02234988

Type: Ionized
Formula: C₁₃H₁₈NO₃S+

SMILES:

S1(OC(=C(C)C([NH+](C)C)C1)c1ccccc1)(=O)=O

InChI:

InChI=1/C13H17NO3S/c1-10-12(14(2)3)9-18(15,16)17-13(10)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9949 kcal/mol

Physical Properties
Molecular Weight: 268.357 g/mol	logS: -2.21305	SlogP: 0.2907	Reactive groups: 1

Topological Properties
Globularity: 0.129734	Sterimol/B1: 2.42147	Sterimol/B2: 2.63945	Sterimol/B3: 4.77499
Sterimol/B4: 6.74111	Sterimol/L: 13.5695

Surface and Volume Properties
Accessible surface: 468.766	Positive charged surface: 293.925	Negative charged surface: 174.841	Volume: 252.125
Hydrophobic surface: 340.686	Hydrophilic surface: 128.08

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:

MMs02234987
NCID-ZINC01576430