MMsINC Database Search


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MMsINC code: MMs01916830

Type: Ionized
Formula: C₁₉H₁₉N₂O₃S-

SMILES:

s1cccc1C1=NN(C(=O)CCCC(=O)[O-])C(C1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3S/c1-13-7-9-14(10-8-13)16-12-15(17-4-3-11-25-17)20-21(16)18(22)5-2-6-19(23)24/h3-4,7-11,16H,2,5-6,12H2,1H3,(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0237 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.26421	SlogP: 2.74992	Reactive groups: 0

Topological Properties
Globularity: 0.141384	Sterimol/B1: 2.56996	Sterimol/B2: 2.77081	Sterimol/B3: 5.35751
Sterimol/B4: 11.1811	Sterimol/L: 16.2054

Surface and Volume Properties
Accessible surface: 631.623	Positive charged surface: 340.036	Negative charged surface: 291.587	Volume: 336.625
Hydrophobic surface: 498.801	Hydrophilic surface: 132.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01916829
IBS-ZINC05034409