MMsINC Database Search


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

MMsINC code: MMs00532604

Type: Ionized
Formula: C₁₃H₁₅N₂O₄S₃-

SMILES:

s1c(C)c(S(=O)(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)cc1C

InChI:

InChI=1/C13H15N2O4S3/c1-9-7-13(10(2)20-9)22(18,19)15-8-11-3-5-12(6-4-11)21(14,16)17/h3-7,15H,8H2,1-2H3,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0075 kcal/mol

Physical Properties
Molecular Weight: 359.471 g/mol	logS: -3.52229	SlogP: 2.08144	Reactive groups: 0

Topological Properties
Globularity: 0.161374	Sterimol/B1: 2.31714	Sterimol/B2: 2.72338	Sterimol/B3: 5.31728
Sterimol/B4: 7.18267	Sterimol/L: 14.1684

Surface and Volume Properties
Accessible surface: 534.496	Positive charged surface: 231.719	Negative charged surface: 302.776	Volume: 296.625
Hydrophobic surface: 345.105	Hydrophilic surface: 189.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

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:

MMs00532603
CHEMBLOCK-ZINC02504008