MMsINC Database Search


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MMsINC code: MMs00267977

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C18H18N2OS/c1-3-12-22-18-19-15-10-6-5-9-14(15)17(21)20(18)16-11-7-4-8-13(16)2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4232 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.64661	SlogP: 4.78612	Reactive groups: 0

Topological Properties
Globularity: 0.164906	Sterimol/B1: 2.5199	Sterimol/B2: 4.16125	Sterimol/B3: 4.29007
Sterimol/B4: 10.7083	Sterimol/L: 12.7973

Surface and Volume Properties
Accessible surface: 554.801	Positive charged surface: 337.935	Negative charged surface: 216.867	Volume: 303
Hydrophobic surface: 486.499	Hydrophilic surface: 68.302

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.