MMsINC Database Search


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MMsINC code: MMs03627537

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccc(cc1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H26N2O2S/c1-13-8-10-15(11-9-13)19-21(14(2)22)17(12-24-19)18(23)20-16-6-4-3-5-7-16/h8-11,16-17,19H,3-7,12H2,1-2H3,(H,20,23)/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2159 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.57146	SlogP: 3.50192	Reactive groups: 0

Topological Properties
Globularity: 0.0910208	Sterimol/B1: 2.39774	Sterimol/B2: 2.49074	Sterimol/B3: 6.15254
Sterimol/B4: 6.88879	Sterimol/L: 17.5224

Surface and Volume Properties
Accessible surface: 601.562	Positive charged surface: 403.338	Negative charged surface: 198.223	Volume: 343.875
Hydrophobic surface: 515.326	Hydrophilic surface: 86.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.