MMsINC Database Search


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

MMsINC code: MMs02293681

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

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

InChI:

InChI=1/C17H18N2O5S/c1-12-7-9-14(10-8-12)25(23,24)19-17(22)18-15(16(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.87362 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -4.21086	SlogP: 0.34409	Reactive groups: 0

Topological Properties
Globularity: 0.184517	Sterimol/B1: 2.52326	Sterimol/B2: 5.19697	Sterimol/B3: 5.8091
Sterimol/B4: 7.01517	Sterimol/L: 14.5338

Surface and Volume Properties
Accessible surface: 595.319	Positive charged surface: 305.441	Negative charged surface: 289.877	Volume: 321.5
Hydrophobic surface: 412.4	Hydrophilic surface: 182.919

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:

MMs02293680
NCID-ZINC01655051