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IFLAB-ZINC04519513

MMsINC code: MMs02058642

Type: Ionized
Formula: C₁₉H₂₆N₃O₄S₂+

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C19H25N3O4S2/c1-14-6-8-15(9-7-14)28(25,26)17(16-5-4-12-27-16)13-21-19(24)18(23)20-10-11-22(2)3/h4-9,12,17H,10-11,13H2,1-3H3,(H,20,23)(H,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4844 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.566 g/mol	logS: -3.7927	SlogP: 0.04392	Reactive groups: 0

Topological Properties
Globularity: 0.0505362	Sterimol/B1: 2.37918	Sterimol/B2: 3.40873	Sterimol/B3: 4.59004
Sterimol/B4: 8.9057	Sterimol/L: 19.1693

Surface and Volume Properties
Accessible surface: 692.113	Positive charged surface: 461.607	Negative charged surface: 230.506	Volume: 395.375
Hydrophobic surface: 510.609	Hydrophilic surface: 181.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02058641
IFLAB-ZINC04519513