MMsINC Database Search


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

MMsINC code: MMs03959144

Type: Ionized
Formula: C₂₀H₁₉N₂O₄S-

SMILES:

S1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)\C(=O)N(C(C)C)C1=O

InChI:

InChI=1/C20H20N2O4S/c1-11(2)21-18(23)17(27-20(21)26)10-15-9-12(3)22(13(15)4)16-7-5-14(6-8-16)19(24)25/h5-11H,1-4H3,(H,24,25)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3627 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.65681	SlogP: 2.90234	Reactive groups: 0

Topological Properties
Globularity: 0.0689416	Sterimol/B1: 2.18568	Sterimol/B2: 2.29719	Sterimol/B3: 5.7325
Sterimol/B4: 7.12882	Sterimol/L: 18.5606

Surface and Volume Properties
Accessible surface: 637.738	Positive charged surface: 327.14	Negative charged surface: 310.598	Volume: 356.125
Hydrophobic surface: 399.011	Hydrophilic surface: 238.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03959143
VITASM-ZINC04704800