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MMsINC code: MMs03069300

Type: Ionized
Formula: C₂₁H₁₇N₂O₄S-

SMILES:

S1c2nc(cn2C=C1CC(=O)[O-])-c1ccc(OCCOc2ccccc2)cc1

InChI:

InChI=1/C21H18N2O4S/c24-20(25)12-18-13-23-14-19(22-21(23)28-18)15-6-8-17(9-7-15)27-11-10-26-16-4-2-1-3-5-16/h1-9,13-14H,10-12H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.196 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.82599	SlogP: 3.052	Reactive groups: 0

Topological Properties
Globularity: 0.0233293	Sterimol/B1: 3.01924	Sterimol/B2: 3.63445	Sterimol/B3: 3.77279
Sterimol/B4: 4.75011	Sterimol/L: 23.4933

Surface and Volume Properties
Accessible surface: 691.473	Positive charged surface: 360.605	Negative charged surface: 330.868	Volume: 359.75
Hydrophobic surface: 548.884	Hydrophilic surface: 142.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03069299
PUBCHEM-ZINC03748887