MMsINC Database Search


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MMsINC code: MMs03787198

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S(CC(=O)n1c2CCCCc2c2c1cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C23H20N2OS/c26-22(15-27-21-13-5-7-16-8-6-14-24-23(16)21)25-19-11-3-1-9-17(19)18-10-2-4-12-20(18)25/h1,3,5-9,11,13-14H,2,4,10,12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.707 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -6.44919	SlogP: 5.50074	Reactive groups: 0

Topological Properties
Globularity: 0.00982666	Sterimol/B1: 2.50684	Sterimol/B2: 2.9257	Sterimol/B3: 2.98951
Sterimol/B4: 8.84739	Sterimol/L: 18.0083

Surface and Volume Properties
Accessible surface: 616.073	Positive charged surface: 372.716	Negative charged surface: 231.949	Volume: 359
Hydrophobic surface: 542.968	Hydrophilic surface: 73.105

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.