MMsINC Database Search


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

MMsINC code: MMs00103541

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9394 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.0294	SlogP: -0.09173	Reactive groups: 0

Topological Properties
Globularity: 0.143783	Sterimol/B1: 3.03342	Sterimol/B2: 3.70108	Sterimol/B3: 5.28022
Sterimol/B4: 5.71477	Sterimol/L: 15.0225

Surface and Volume Properties
Accessible surface: 521.224	Positive charged surface: 271.612	Negative charged surface: 249.612	Volume: 284.5
Hydrophobic surface: 331.174	Hydrophilic surface: 190.05

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

MMs00103540
ASINEX-ZINC00267493