MMsINC Database Search


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MMsINC code: MMs00183383

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H28N2O3S/c22-19(20-16-9-3-1-4-10-16)15-8-7-13-18(14-15)25(23,24)21-17-11-5-2-6-12-17/h7-8,13-14,16-17,21H,1-6,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8235 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.31127	SlogP: 3.3601	Reactive groups: 0

Topological Properties
Globularity: 0.060158	Sterimol/B1: 2.50026	Sterimol/B2: 4.45953	Sterimol/B3: 5.14383
Sterimol/B4: 6.00491	Sterimol/L: 18.8466

Surface and Volume Properties
Accessible surface: 634.931	Positive charged surface: 427.621	Negative charged surface: 207.31	Volume: 350
Hydrophobic surface: 525.908	Hydrophilic surface: 109.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.