MMsINC Database Search


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MMsINC code: MMs00826196

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCC(C)C

InChI:

InChI=1/C19H22N2O2S/c1-13(2)12-20-19(23)17(11-16-5-4-10-24-16)21-18(22)15-8-6-14(3)7-9-15/h4-11,13H,12H2,1-3H3,(H,20,23)(H,21,22)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.911 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.05419	SlogP: 3.59962	Reactive groups: 0

Topological Properties
Globularity: 0.0387138	Sterimol/B1: 2.58735	Sterimol/B2: 2.90791	Sterimol/B3: 3.84486
Sterimol/B4: 9.39817	Sterimol/L: 17.7632

Surface and Volume Properties
Accessible surface: 623.318	Positive charged surface: 356.076	Negative charged surface: 267.241	Volume: 338.5
Hydrophobic surface: 519.347	Hydrophilic surface: 103.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.