MMsINC Database Search


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MMsINC code: MMs00906937

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCC=C)Cc1ccccc1

InChI:

InChI=1/C19H18N2O2S/c1-2-10-20-19(23)15-8-9-17-16(11-15)21(18(22)13-24-17)12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7437 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.06148	SlogP: 3.5077	Reactive groups: 0

Topological Properties
Globularity: 0.0843419	Sterimol/B1: 3.39363	Sterimol/B2: 4.13467	Sterimol/B3: 4.45122
Sterimol/B4: 6.67235	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 585.322	Positive charged surface: 324.951	Negative charged surface: 260.371	Volume: 323.375
Hydrophobic surface: 404.428	Hydrophilic surface: 180.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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.