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PUBCHEM-ZINC06269747

MMsINC code: MMs03650435

Type: Ionized
Formula: C₂₁H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c24-21(25)18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-22-28(26,27)17-11-5-2-6-12-17/h1-14,20,22-23H,15H2,(H,24,25)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3982 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.81141	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.20433	Sterimol/B1: 2.45595	Sterimol/B2: 4.20987	Sterimol/B3: 4.58256
Sterimol/B4: 10.5937	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 642.181	Positive charged surface: 317.863	Negative charged surface: 324.317	Volume: 364.125
Hydrophobic surface: 514.63	Hydrophilic surface: 127.551

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

MMs03650434
PUBCHEM-ZINC06269747