MMsINC Database Search


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MMsINC code: MMs03074484

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO5S/c1-3-12-25-16-8-6-15(7-9-16)18(13-19(21)22)20-26(23,24)17-10-4-14(2)5-11-17/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7901 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -4.18225	SlogP: 2.03892	Reactive groups: 0

Topological Properties
Globularity: 0.0878716	Sterimol/B1: 4.30919	Sterimol/B2: 4.6511	Sterimol/B3: 4.9506
Sterimol/B4: 8.01464	Sterimol/L: 15.9166

Surface and Volume Properties
Accessible surface: 636.555	Positive charged surface: 361.521	Negative charged surface: 275.034	Volume: 352.875
Hydrophobic surface: 446.327	Hydrophilic surface: 190.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03074483
PUBCHEM-ZINC03765118