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MMsINC code: MMs02865138

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1c(cc(NC(=O)Cc2ccccc2C)cc1C)C

InChI:

InChI=1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8585 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.30547	SlogP: 0.82123	Reactive groups: 0

Topological Properties
Globularity: 0.136835	Sterimol/B1: 2.43833	Sterimol/B2: 3.59158	Sterimol/B3: 6.00047
Sterimol/B4: 6.60665	Sterimol/L: 16.0707

Surface and Volume Properties
Accessible surface: 636.145	Positive charged surface: 330.228	Negative charged surface: 305.918	Volume: 354.125
Hydrophobic surface: 451.436	Hydrophilic surface: 184.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02865137
PUBCHEM-ZINC02046816