MMsINC Database Search


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MMsINC code: MMs02172760

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(\C(=N/c1c(cccc1C)C)\NC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H20N2O2S/c1-12-6-5-7-13(2)16(12)19-18(23-4)20-17(21)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0876 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.25611	SlogP: 4.09254	Reactive groups: 0

Topological Properties
Globularity: 0.090307	Sterimol/B1: 2.3875	Sterimol/B2: 3.48711	Sterimol/B3: 4.95157
Sterimol/B4: 6.99682	Sterimol/L: 18.2262

Surface and Volume Properties
Accessible surface: 570.109	Positive charged surface: 353.327	Negative charged surface: 216.782	Volume: 320.25
Hydrophobic surface: 503.043	Hydrophilic surface: 67.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.