MMsINC Database Search


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MMsINC code: MMs00925840

Type: Neutral
Formula: C₂₀H₃₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc(OCC)c(OCC)cc1)CC

InChI:

InChI=1/C20H32N2O5S/c1-4-26-18-8-7-16(15-19(18)27-5-2)9-12-21-20(23)17-10-13-22(14-11-17)28(24,25)6-3/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3496 kcal/mol

Physical Properties
Molecular Weight: 412.551 g/mol	logS: -2.86777	SlogP: 2.20437	Reactive groups: 0

Topological Properties
Globularity: 0.028754	Sterimol/B1: 2.52434	Sterimol/B2: 2.90103	Sterimol/B3: 4.0816
Sterimol/B4: 8.83068	Sterimol/L: 23.0342

Surface and Volume Properties
Accessible surface: 752.792	Positive charged surface: 538.969	Negative charged surface: 213.823	Volume: 398.375
Hydrophobic surface: 578.971	Hydrophilic surface: 173.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.