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MMsINC code: MMs00922855

Type: Ionized
Formula: C₂₁H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N2N=C(CC2c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4828 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.30154	SlogP: 4.0419	Reactive groups: 0

Topological Properties
Globularity: 0.110992	Sterimol/B1: 2.50738	Sterimol/B2: 3.15566	Sterimol/B3: 5.25567
Sterimol/B4: 9.67541	Sterimol/L: 16.6727

Surface and Volume Properties
Accessible surface: 619.278	Positive charged surface: 289.557	Negative charged surface: 329.721	Volume: 346.375
Hydrophobic surface: 497.829	Hydrophilic surface: 121.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs00922854
CHEMDIV-ZINC04016060