MMsINC Database Search


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MMsINC code: MMs00089178

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-3-20(4-2)24(22,23)17-12-8-11-16(13-17)18(21)19-14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6533 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.86689	SlogP: 2.9135	Reactive groups: 0

Topological Properties
Globularity: 0.0607781	Sterimol/B1: 2.57234	Sterimol/B2: 3.39606	Sterimol/B3: 4.9499
Sterimol/B4: 6.97828	Sterimol/L: 18.452

Surface and Volume Properties
Accessible surface: 606.247	Positive charged surface: 349.053	Negative charged surface: 257.194	Volume: 332.5
Hydrophobic surface: 466.276	Hydrophilic surface: 139.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.