MMsINC Database Search


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MMsINC code: MMs00842865

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C15H22N2O3S/c1-12-5-7-13(8-6-12)10-16-15(18)14-4-3-9-17(11-14)21(2,19)20/h5-8,14H,3-4,9-11H2,1-2H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3753 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.19783	SlogP: 1.54922	Reactive groups: 0

Topological Properties
Globularity: 0.0554848	Sterimol/B1: 3.04758	Sterimol/B2: 3.91258	Sterimol/B3: 4.30674
Sterimol/B4: 4.69289	Sterimol/L: 18.1422

Surface and Volume Properties
Accessible surface: 566.39	Positive charged surface: 354.903	Negative charged surface: 211.487	Volume: 295.75
Hydrophobic surface: 460.982	Hydrophilic surface: 105.408

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.