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NCID-ZINC01756804

MMsINC code: MMs02365094

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C19H22N2O5S/c1-27(25,26)21(13-16-10-6-3-7-11-16)14-18(22)20-17(19(23)24)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -3.50071	SlogP: 0.19197	Reactive groups: 0

Topological Properties
Globularity: 0.135217	Sterimol/B1: 2.57414	Sterimol/B2: 2.8351	Sterimol/B3: 4.67277
Sterimol/B4: 9.99241	Sterimol/L: 13.5138

Surface and Volume Properties
Accessible surface: 613.09	Positive charged surface: 319.969	Negative charged surface: 293.121	Volume: 356.75
Hydrophobic surface: 455.269	Hydrophilic surface: 157.821

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:

MMs02365093
NCID-ZINC01756804