MMsINC Database Search


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MMsINC code: MMs00847392

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8101 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.21967	SlogP: 3.7301	Reactive groups: 0

Topological Properties
Globularity: 0.101953	Sterimol/B1: 2.37413	Sterimol/B2: 5.45746	Sterimol/B3: 5.52673
Sterimol/B4: 5.55153	Sterimol/L: 15.4258

Surface and Volume Properties
Accessible surface: 581.018	Positive charged surface: 340.533	Negative charged surface: 240.486	Volume: 327.875
Hydrophobic surface: 426.027	Hydrophilic surface: 154.991

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.