MMsINC Database Search


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MMsINC code: MMs00251971

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3S/c1-11(2)16-15(18)14-5-4-10-17(14)21(19,20)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.735 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -3.15173	SlogP: 1.67272	Reactive groups: 0

Topological Properties
Globularity: 0.0914869	Sterimol/B1: 3.07374	Sterimol/B2: 3.16821	Sterimol/B3: 5.20281
Sterimol/B4: 6.75437	Sterimol/L: 15.7057

Surface and Volume Properties
Accessible surface: 555.315	Positive charged surface: 353.407	Negative charged surface: 201.908	Volume: 296.625
Hydrophobic surface: 443.505	Hydrophilic surface: 111.81

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.