MMsINC Database Search


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MMsINC code: MMs02064255

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOC12CCN(CC2)C(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O5S/c1-13(19)17-9-7-16(8-10-17)18(11-12-23-16)24(20,21)15-5-3-14(22-2)4-6-15/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.89 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.32258	SlogP: 1.0547	Reactive groups: 0

Topological Properties
Globularity: 0.128459	Sterimol/B1: 2.24468	Sterimol/B2: 3.24702	Sterimol/B3: 4.86965
Sterimol/B4: 8.98475	Sterimol/L: 14.7848

Surface and Volume Properties
Accessible surface: 537.647	Positive charged surface: 367.415	Negative charged surface: 170.232	Volume: 309.625
Hydrophobic surface: 443.039	Hydrophilic surface: 94.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.