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MMsINC code: MMs01758117

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NCc1ccccc1

InChI:

InChI=1/C18H18N2O2S2/c1-2-22-14-8-9-15-16(10-14)24-18(20-15)23-12-17(21)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6768 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -6.01119	SlogP: 4.3699	Reactive groups: 0

Topological Properties
Globularity: 0.0218317	Sterimol/B1: 3.33699	Sterimol/B2: 3.61714	Sterimol/B3: 3.61907
Sterimol/B4: 6.78076	Sterimol/L: 20.4854

Surface and Volume Properties
Accessible surface: 650.736	Positive charged surface: 375.998	Negative charged surface: 274.738	Volume: 333.25
Hydrophobic surface: 506.716	Hydrophilic surface: 144.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.