MMsINC Database Search


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MMsINC code: MMs00306066

Type: Ionized
Formula: C₂₀H₂₂N₃O₄S+

SMILES:

s1cccc1C(=O)C=1C(N(CC[NH+]2CCOCC2)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C20H21N3O4S/c24-18(15-2-1-13-28-15)16-17(14-3-5-21-6-4-14)23(20(26)19(16)25)8-7-22-9-11-27-12-10-22/h1-6,13,17,25H,7-12H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4438 kcal/mol

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -2.57611	SlogP: 0.732	Reactive groups: 1

Topological Properties
Globularity: 0.182033	Sterimol/B1: 3.22031	Sterimol/B2: 3.85546	Sterimol/B3: 6.73815
Sterimol/B4: 8.82137	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 648.549	Positive charged surface: 438.632	Negative charged surface: 209.917	Volume: 369.375
Hydrophobic surface: 488.258	Hydrophilic surface: 160.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs00306061
ASINEX-ZINC04125907