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CHEMDIV-ZINC02726405

MMsINC code: MMs00887128

Type: Ionized
Formula: C₂₂H₃₀N₃O₃S₂+

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S2/c26-22(19-8-14-25(15-9-19)30(27,28)21-7-4-16-29-21)23-20-10-12-24(13-11-20)17-18-5-2-1-3-6-18/h1-7,16,19-20H,8-15,17H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 448.632 g/mol	logS: -3.93866	SlogP: 1.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0783948	Sterimol/B1: 3.39228	Sterimol/B2: 3.67124	Sterimol/B3: 5.23837
Sterimol/B4: 7.83506	Sterimol/L: 18.5034

Surface and Volume Properties
Accessible surface: 719.37	Positive charged surface: 460.553	Negative charged surface: 258.817	Volume: 420.875
Hydrophobic surface: 605.511	Hydrophilic surface: 113.859

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

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Parent related molecule:

MMs00887127
CHEMDIV-ZINC02726405