MMsINC Database Search


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MMsINC code: MMs00493197

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1N1CCC(CC1)C

InChI:

InChI=1/C18H22N2O2S/c1-3-22-15-6-4-14(5-7-15)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)=63.7988 kcal/mol

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

Topological Properties
Globularity: 0.0315952	Sterimol/B1: 2.72799	Sterimol/B2: 3.25978	Sterimol/B3: 3.71601
Sterimol/B4: 5.70655	Sterimol/L: 20.3545

Surface and Volume Properties
Accessible surface: 605.115	Positive charged surface: 412.824	Negative charged surface: 192.291	Volume: 323.25
Hydrophobic surface: 453.952	Hydrophilic surface: 151.163

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.