MMsINC Database Search


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MMsINC code: MMs02653322

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C1CCCCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H26N2O2S/c22-18(20-12-11-15-7-3-1-4-8-15)17-13-24-14-21(17)19(23)16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4898 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.3598	SlogP: 2.82707	Reactive groups: 0

Topological Properties
Globularity: 0.0695097	Sterimol/B1: 2.3704	Sterimol/B2: 3.35267	Sterimol/B3: 4.39576
Sterimol/B4: 8.23063	Sterimol/L: 17.3025

Surface and Volume Properties
Accessible surface: 620.592	Positive charged surface: 412.167	Negative charged surface: 208.426	Volume: 342
Hydrophobic surface: 515.301	Hydrophilic surface: 105.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.