MMsINC Database Search


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

MMsINC code: MMs03286637

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1ccccc1

InChI:

InChI=1/C15H16N2O4S/c1-15(2)10(14(20)21)17-12(19)9(13(17)22-15)16-11(18)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3,(H,16,18)(H,20,21)/p-1/t9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7868 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.67859	SlogP: -0.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0750029	Sterimol/B1: 2.34907	Sterimol/B2: 3.86255	Sterimol/B3: 4.97037
Sterimol/B4: 5.48122	Sterimol/L: 15.233

Surface and Volume Properties
Accessible surface: 528.004	Positive charged surface: 235.622	Negative charged surface: 262.573	Volume: 285.375
Hydrophobic surface: 311.106	Hydrophilic surface: 216.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03286636
PUBCHEM-ZINC05496969