MMsINC Database Search


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MMsINC code: MMs01748887

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCC)\C(=O)N=C1N1CCC(CC1)C

InChI:

InChI=1/C18H22N2O2S/c1-3-22-15-7-5-4-6-14(15)12-16-17(21)19-18(23-16)20-10-8-13(2)9-11-20/h4-7,12-13H,3,8-11H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4624 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.7264	SlogP: 3.7875	Reactive groups: 0

Topological Properties
Globularity: 0.0337743	Sterimol/B1: 1.969	Sterimol/B2: 3.46791	Sterimol/B3: 3.471
Sterimol/B4: 8.31681	Sterimol/L: 17.9752

Surface and Volume Properties
Accessible surface: 602.047	Positive charged surface: 414.713	Negative charged surface: 187.334	Volume: 324
Hydrophobic surface: 455.666	Hydrophilic surface: 146.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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.