MMsINC Database Search


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MMsINC code: MMs00171867

Type: Ionized
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3O3S/c26-22(24-16-14-23(15-17-24)18-19-6-2-1-3-7-19)20-8-10-21(11-9-20)29(27,28)25-12-4-5-13-25/h1-3,6-11H,4-5,12-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9952 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.6812	SlogP: 1.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0489993	Sterimol/B1: 3.086	Sterimol/B2: 3.94049	Sterimol/B3: 4.9241
Sterimol/B4: 5.18961	Sterimol/L: 21.1702

Surface and Volume Properties
Accessible surface: 694.138	Positive charged surface: 466.04	Negative charged surface: 228.099	Volume: 399.125
Hydrophobic surface: 576.008	Hydrophilic surface: 118.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00171866
ASINEX-ZINC00804513