MMsINC Database Search


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MMsINC code: MMs00424375

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)CCC)cc(C)c1O)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-3-6-16(21)19-12-9-11(2)17(22)13(10-12)18-20-14-7-4-5-8-15(14)23-18/h4-5,7-10,22H,3,6H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3184 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.48061	SlogP: 4.71592	Reactive groups: 0

Topological Properties
Globularity: 0.0176291	Sterimol/B1: 2.86337	Sterimol/B2: 2.93877	Sterimol/B3: 3.24321
Sterimol/B4: 9.73464	Sterimol/L: 16.3683

Surface and Volume Properties
Accessible surface: 594.795	Positive charged surface: 375.469	Negative charged surface: 219.326	Volume: 310.375
Hydrophobic surface: 475.538	Hydrophilic surface: 119.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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.