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ASINEX-ZINC00670533

MMsINC code: MMs00147489

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C20H22N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-14H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.4542	SlogP: 1.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0493121	Sterimol/B1: 2.72314	Sterimol/B2: 2.83599	Sterimol/B3: 5.56408
Sterimol/B4: 6.29785	Sterimol/L: 19.0823

Surface and Volume Properties
Accessible surface: 625.404	Positive charged surface: 347.827	Negative charged surface: 277.577	Volume: 361.25
Hydrophobic surface: 468.586	Hydrophilic surface: 156.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00147488
ASINEX-ZINC00670533