MMsINC Database Search


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MMsINC code: MMs00128680

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(CC(=O)N1CCCC1)c1nc2cc(OC)ccc2cc1CC

InChI:

InChI=1/C18H22N2O2S/c1-3-13-10-14-6-7-15(22-2)11-16(14)19-18(13)23-12-17(21)20-8-4-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0685 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.65111	SlogP: 3.52027	Reactive groups: 0

Topological Properties
Globularity: 0.0279001	Sterimol/B1: 2.22367	Sterimol/B2: 2.55723	Sterimol/B3: 3.5463
Sterimol/B4: 11.0787	Sterimol/L: 15.856

Surface and Volume Properties
Accessible surface: 602.639	Positive charged surface: 431.349	Negative charged surface: 165.614	Volume: 322.375
Hydrophobic surface: 498.576	Hydrophilic surface: 104.063

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.