MMsINC Database Search


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MMsINC code: MMs01306763

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7267 kcal/mol

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

Topological Properties
Globularity: 0.101872	Sterimol/B1: 2.50394	Sterimol/B2: 3.88766	Sterimol/B3: 5.93701
Sterimol/B4: 7.34105	Sterimol/L: 18.4622

Surface and Volume Properties
Accessible surface: 688.964	Positive charged surface: 462.283	Negative charged surface: 226.681	Volume: 401.5
Hydrophobic surface: 572.264	Hydrophilic surface: 116.7

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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Ions/Tautomers related molecules

MMs01306764
ENAMINE-ZINC03208328