MMsINC Database Search


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MMsINC code: MMs00680123

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCCC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8809 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -5.94907	SlogP: 4.8159	Reactive groups: 0

Topological Properties
Globularity: 0.00989008	Sterimol/B1: 2.67178	Sterimol/B2: 2.86772	Sterimol/B3: 3.42502
Sterimol/B4: 6.95169	Sterimol/L: 21.0462

Surface and Volume Properties
Accessible surface: 643.067	Positive charged surface: 372.138	Negative charged surface: 270.929	Volume: 330.625
Hydrophobic surface: 511.775	Hydrophilic surface: 131.292

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.