MMsINC Database Search


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MMsINC code: MMs02612690

Type: Ionized
Formula: C₁₅H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CC(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C15H22N2O4S/c1-22(19,20)14-4-2-13(3-5-14)12-15(18)16-6-7-17-8-10-21-11-9-17/h2-5H,6-12H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9892 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -1.89815	SlogP: -1.33613	Reactive groups: 0

Topological Properties
Globularity: 0.0914914	Sterimol/B1: 3.45539	Sterimol/B2: 3.90449	Sterimol/B3: 4.06302
Sterimol/B4: 5.41094	Sterimol/L: 16.174

Surface and Volume Properties
Accessible surface: 577.714	Positive charged surface: 416.545	Negative charged surface: 161.169	Volume: 305
Hydrophobic surface: 458.266	Hydrophilic surface: 119.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02612689
PEAKDALE-ZINC01502475