MMsINC Database Search


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MMsINC code: MMs02064253

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C19H28N2O5S/c1-15(2)14-18(22)20-10-8-19(9-11-20)21(12-13-26-19)27(23,24)17-6-4-16(25-3)5-7-17/h4-7,15H,8-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.799 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -3.55479	SlogP: 2.0809	Reactive groups: 0

Topological Properties
Globularity: 0.109494	Sterimol/B1: 3.14115	Sterimol/B2: 3.89197	Sterimol/B3: 4.98654
Sterimol/B4: 7.67928	Sterimol/L: 15.8766

Surface and Volume Properties
Accessible surface: 615.653	Positive charged surface: 439.992	Negative charged surface: 175.661	Volume: 359.625
Hydrophobic surface: 498.191	Hydrophilic surface: 117.462

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.