MMsINC Database Search


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MMsINC code: MMs00073544

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C19H20N2O2S/c1-12(2)11-16(22)21-18(15-6-4-10-24-15)14-8-7-13-5-3-9-20-17(13)19(14)23/h3-10,12,18,23H,11H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6076 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.57174	SlogP: 4.3491	Reactive groups: 0

Topological Properties
Globularity: 0.0972301	Sterimol/B1: 3.66932	Sterimol/B2: 4.5714	Sterimol/B3: 4.92227
Sterimol/B4: 6.33438	Sterimol/L: 16.6741

Surface and Volume Properties
Accessible surface: 596.391	Positive charged surface: 364.178	Negative charged surface: 227.103	Volume: 328.25
Hydrophobic surface: 479.875	Hydrophilic surface: 116.516

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.