MMsINC Database Search


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MMsINC code: MMs02094506

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S₂

SMILES:

S(Cc1ccc(OC)cc1)c1nc(cc(n1)N1CCOCC1)CSC

InChI:

InChI=1/C18H23N3O2S2/c1-22-16-5-3-14(4-6-16)12-25-18-19-15(13-24-2)11-17(20-18)21-7-9-23-10-8-21/h3-6,11H,7-10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.045 kcal/mol

Physical Properties
Molecular Weight: 377.533 g/mol	logS: -5.37767	SlogP: 4.0099	Reactive groups: 0

Topological Properties
Globularity: 0.045579	Sterimol/B1: 2.97925	Sterimol/B2: 4.5389	Sterimol/B3: 4.87666
Sterimol/B4: 9.05566	Sterimol/L: 19.1003

Surface and Volume Properties
Accessible surface: 673.867	Positive charged surface: 478.176	Negative charged surface: 195.691	Volume: 358.125
Hydrophobic surface: 540.335	Hydrophilic surface: 133.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.