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MMsINC code: MMs02812194

Type: Ionized
Formula: C₁₉H₂₁N₂O₄S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(N2CCC(CC2)c2ccccc2)cc1

InChI:

InChI=1/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3658 kcal/mol

Physical Properties
Molecular Weight: 373.453 g/mol	logS: -3.66287	SlogP: 1.0988	Reactive groups: 0

Topological Properties
Globularity: 0.0824907	Sterimol/B1: 2.88234	Sterimol/B2: 3.92567	Sterimol/B3: 5.17141
Sterimol/B4: 5.26952	Sterimol/L: 18.2047

Surface and Volume Properties
Accessible surface: 610.517	Positive charged surface: 346.268	Negative charged surface: 264.248	Volume: 342.75
Hydrophobic surface: 436.337	Hydrophilic surface: 174.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02812193
PUBCHEM-ZINC01486750