MMsINC Database Search


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MMsINC code: MMs00078530

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O3S/c1-11-5-4-6-12(2)17(11)21(19,20)15-9-7-14(8-10-15)16-13(3)18/h7-12H,4-6H2,1-3H3,(H,16,18)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4872 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.91646	SlogP: 2.5966	Reactive groups: 0

Topological Properties
Globularity: 0.0795977	Sterimol/B1: 2.20956	Sterimol/B2: 3.21023	Sterimol/B3: 4.6082
Sterimol/B4: 6.7812	Sterimol/L: 16.1146

Surface and Volume Properties
Accessible surface: 516.237	Positive charged surface: 319.808	Negative charged surface: 196.428	Volume: 288.5
Hydrophobic surface: 384.611	Hydrophilic surface: 131.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.