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MMsINC code: MMs01822233

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1c2c(cccc2)c(OC(=O)c2ccccc2)c1\C=N\N1CCCCC1

InChI:

InChI=1/C21H20N2O2S/c24-21(16-9-3-1-4-10-16)25-20-17-11-5-6-12-18(17)26-19(20)15-22-23-13-7-2-8-14-23/h1,3-6,9-12,15H,2,7-8,13-14H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7351 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.78019	SlogP: 4.9403	Reactive groups: 0

Topological Properties
Globularity: 0.0710616	Sterimol/B1: 2.54861	Sterimol/B2: 3.57417	Sterimol/B3: 3.95674
Sterimol/B4: 12.0363	Sterimol/L: 15.4203

Surface and Volume Properties
Accessible surface: 647.447	Positive charged surface: 385.488	Negative charged surface: 257.389	Volume: 349.75
Hydrophobic surface: 608.218	Hydrophilic surface: 39.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.