MMsINC Database Search


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

MMsINC code: MMs02350241

Type: Ionized
Formula: C₁₁H₁₃N₂O₅S-

SMILES:

S(=O)(=O)(NC(=O)NC(C(=O)[O-])C)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2O5S/c1-7-3-5-9(6-4-7)19(17,18)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.5798 kcal/mol

Physical Properties
Molecular Weight: 285.3 g/mol	logS: -2.7087	SlogP: -0.87868	Reactive groups: 0

Topological Properties
Globularity: 0.115266	Sterimol/B1: 2.50112	Sterimol/B2: 3.7047	Sterimol/B3: 4.51369
Sterimol/B4: 6.83779	Sterimol/L: 14.6417

Surface and Volume Properties
Accessible surface: 495.751	Positive charged surface: 248.727	Negative charged surface: 247.025	Volume: 241.625
Hydrophobic surface: 275.16	Hydrophilic surface: 220.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02350240
NCID-ZINC01726528