MMsINC Database Search


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MMsINC code: MMs02653007

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1cccc1C(NC(=O)C(C)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C18H18N2O2S/c1-11(2)18(22)20-16(14-6-4-10-23-14)13-8-7-12-5-3-9-19-15(12)17(13)21/h3-11,16,21H,1-2H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6603 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.74307	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.141519	Sterimol/B1: 2.6404	Sterimol/B2: 2.84566	Sterimol/B3: 5.30907
Sterimol/B4: 7.9709	Sterimol/L: 15.4056

Surface and Volume Properties
Accessible surface: 558.113	Positive charged surface: 333.7	Negative charged surface: 219.158	Volume: 309.375
Hydrophobic surface: 442.73	Hydrophilic surface: 115.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.