MMsINC Database Search


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MMsINC code: MMs01589424

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)CC)C)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7541 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.26493	SlogP: 3.29447	Reactive groups: 0

Topological Properties
Globularity: 0.0337852	Sterimol/B1: 2.89548	Sterimol/B2: 3.16548	Sterimol/B3: 4.64411
Sterimol/B4: 4.97826	Sterimol/L: 20.7296

Surface and Volume Properties
Accessible surface: 606.054	Positive charged surface: 372.522	Negative charged surface: 233.532	Volume: 331.625
Hydrophobic surface: 477.585	Hydrophilic surface: 128.469

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.