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MMsINC code: MMs00415735

Type: Ionized
Formula: C₂₀H₂₀NO₅S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)c1cc(ccc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H21NO5S/c1-14-4-2-5-16(12-14)19(22)15-8-10-21(11-9-15)27(25,26)18-7-3-6-17(13-18)20(23)24/h2-7,12-13,15H,8-11H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1011 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.41032	SlogP: 1.64212	Reactive groups: 0

Topological Properties
Globularity: 0.150969	Sterimol/B1: 3.45261	Sterimol/B2: 4.10845	Sterimol/B3: 4.51208
Sterimol/B4: 7.23162	Sterimol/L: 14.5458

Surface and Volume Properties
Accessible surface: 603.424	Positive charged surface: 318.083	Negative charged surface: 285.342	Volume: 351.375
Hydrophobic surface: 424.29	Hydrophilic surface: 179.134

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:

MMs00415734
ASINEX-ZINC04966920