MMsINC Database Search


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MMsINC code: MMs01422903

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c21-18(19-14-7-10-16-8-3-1-4-9-16)13-15-20-24(22,23)17-11-5-2-6-12-17/h1-6,8-9,11-12,20H,7,10,13-15H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8966 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.30849	SlogP: 2.10397	Reactive groups: 0

Topological Properties
Globularity: 0.0408513	Sterimol/B1: 2.95379	Sterimol/B2: 4.18317	Sterimol/B3: 4.52899
Sterimol/B4: 4.67489	Sterimol/L: 20.1817

Surface and Volume Properties
Accessible surface: 648.282	Positive charged surface: 377.137	Negative charged surface: 271.145	Volume: 331.5
Hydrophobic surface: 517.754	Hydrophilic surface: 130.528

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.