MMsINC Database Search


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

MMsINC code: MMs02568468

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

s1cc(-c2ccccc2)c(C(=O)NC(C(=O)[O-])C)c1N

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)11-10(7-20-12(11)15)9-5-3-2-4-6-9/h2-8H,15H2,1H3,(H,16,17)(H,18,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0817 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.22678	SlogP: 0.8655	Reactive groups: 0

Topological Properties
Globularity: 0.224468	Sterimol/B1: 2.74551	Sterimol/B2: 2.99184	Sterimol/B3: 4.79656
Sterimol/B4: 8.14326	Sterimol/L: 12.2692

Surface and Volume Properties
Accessible surface: 476.416	Positive charged surface: 251.257	Negative charged surface: 225.158	Volume: 261.25
Hydrophobic surface: 305.219	Hydrophilic surface: 171.197

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

MMs02568463
OTAVA-ZINC01930614