MMsINC Database Search


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MMsINC code: MMs01990891

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H18N2O5S/c21-17(14-5-4-6-15(13-14)18(22)23)19-9-11-20(12-10-19)26(24,25)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5106 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.51161	SlogP: 0.1968	Reactive groups: 0

Topological Properties
Globularity: 0.134956	Sterimol/B1: 2.44548	Sterimol/B2: 4.41886	Sterimol/B3: 4.48116
Sterimol/B4: 6.87821	Sterimol/L: 16.0304

Surface and Volume Properties
Accessible surface: 593.955	Positive charged surface: 302.8	Negative charged surface: 291.155	Volume: 330.375
Hydrophobic surface: 406.807	Hydrophilic surface: 187.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01990890
IFLAB-ZINC02457854