MMsINC Database Search


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MMsINC code: MMs00425159

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCc1ccccc1)C)CC

InChI:

InChI=1/C18H28N2O3S/c1-3-24(22,23)20-13-11-17(12-14-20)18(21)19-15(2)9-10-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3331 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -2.64157	SlogP: 2.18557	Reactive groups: 0

Topological Properties
Globularity: 0.0863503	Sterimol/B1: 2.32729	Sterimol/B2: 2.4905	Sterimol/B3: 5.56274
Sterimol/B4: 8.28971	Sterimol/L: 17.0522

Surface and Volume Properties
Accessible surface: 628.328	Positive charged surface: 406.874	Negative charged surface: 221.454	Volume: 348.75
Hydrophobic surface: 497.544	Hydrophilic surface: 130.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.