MMsINC Database Search


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

MMsINC code: MMs00827098

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(C1CC(=O)N(CC=C)C1=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h2-5,9H,1,6-7H2,(H,18,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7109 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.67013	SlogP: -0.1493	Reactive groups: 0

Topological Properties
Globularity: 0.100561	Sterimol/B1: 2.23646	Sterimol/B2: 3.76058	Sterimol/B3: 3.85243
Sterimol/B4: 7.09667	Sterimol/L: 13.0218

Surface and Volume Properties
Accessible surface: 497.673	Positive charged surface: 264.405	Negative charged surface: 233.268	Volume: 252.875
Hydrophobic surface: 265.449	Hydrophilic surface: 232.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00827097
CHEMBRIDGE-ZINC05016053