MMsINC Database Search


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MMsINC code: MMs00352043

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O3S/c1-3-10-17-16(19)14-5-4-11-18(12-14)22(20,21)15-8-6-13(2)7-9-15/h3,6-9,14H,1,4-5,10-12H2,2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8141 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.75002	SlogP: 1.69792	Reactive groups: 0

Topological Properties
Globularity: 0.048535	Sterimol/B1: 2.29249	Sterimol/B2: 2.75491	Sterimol/B3: 5.29042
Sterimol/B4: 6.6755	Sterimol/L: 18.7424

Surface and Volume Properties
Accessible surface: 582.647	Positive charged surface: 352.872	Negative charged surface: 229.775	Volume: 307
Hydrophobic surface: 431.176	Hydrophilic surface: 151.471

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.