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MMsINC code: MMs01190621

Type: Ionized
Formula: C₂₂H₃₃N₂O₄S+

SMILES:

S(Oc1cc(N(CC)CC)ccc1C[NH2+]CC(C)C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H32N2O4S/c1-6-24(7-2)19-9-8-18(16-23-15-17(3)4)22(14-19)28-29(25,26)21-12-10-20(27-5)11-13-21/h8-14,17,23H,6-7,15-16H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7098 kcal/mol

Physical Properties
Molecular Weight: 421.582 g/mol	logS: -4.56128	SlogP: 3.2949	Reactive groups: 0

Topological Properties
Globularity: 0.109456	Sterimol/B1: 2.47291	Sterimol/B2: 3.10823	Sterimol/B3: 5.53663
Sterimol/B4: 9.27609	Sterimol/L: 17.7346

Surface and Volume Properties
Accessible surface: 692.6	Positive charged surface: 493.12	Negative charged surface: 199.48	Volume: 423.75
Hydrophobic surface: 532.932	Hydrophilic surface: 159.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01190620
COMGENEX-ZINC06709633