MMsINC Database Search


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MMsINC code: MMs00943708

Type: Neutral
Formula: C₁₉H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCCOCC)c1ccccc1

InChI:

InChI=1/C19H30N2O4S/c1-2-25-14-6-13-20-19(22)17-11-9-16(10-12-17)15-21-26(23,24)18-7-4-3-5-8-18/h3-5,7-8,16-17,21H,2,6,9-15H2,1H3,(H,20,22)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2921 kcal/mol

Physical Properties
Molecular Weight: 382.525 g/mol	logS: -2.85578	SlogP: 2.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0638297	Sterimol/B1: 2.23982	Sterimol/B2: 4.00875	Sterimol/B3: 4.81013
Sterimol/B4: 7.91229	Sterimol/L: 20.9538

Surface and Volume Properties
Accessible surface: 694.414	Positive charged surface: 476.615	Negative charged surface: 217.798	Volume: 372.25
Hydrophobic surface: 558.972	Hydrophilic surface: 135.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.