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IFLAB-ZINC03866373

MMsINC code: MMs02005915

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)15-7-3-1-4-8-15)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h1,3-4,7-12,18H,2,5-6,13-14H2,(H,21,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.22291	SlogP: 1.1777	Reactive groups: 0

Topological Properties
Globularity: 0.110431	Sterimol/B1: 2.56756	Sterimol/B2: 3.78428	Sterimol/B3: 4.14337
Sterimol/B4: 7.93791	Sterimol/L: 16.3075

Surface and Volume Properties
Accessible surface: 646.331	Positive charged surface: 356.33	Negative charged surface: 290.001	Volume: 364.375
Hydrophobic surface: 468.782	Hydrophilic surface: 177.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02005914
IFLAB-ZINC03866373