MMsINC Database Search


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MMsINC code: MMs00893780

Type: Neutral
Formula: C₂₀H₃₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(OC)cc1OC)N1CCCCC1

InChI:

InChI=1/C20H31N3O5S/c1-27-18-7-6-17(19(14-18)28-2)15-21-20(24)16-8-12-23(13-9-16)29(25,26)22-10-4-3-5-11-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4679 kcal/mol

Physical Properties
Molecular Weight: 425.55 g/mol	logS: -2.35169	SlogP: 2.0291	Reactive groups: 0

Topological Properties
Globularity: 0.062243	Sterimol/B1: 2.14285	Sterimol/B2: 3.89589	Sterimol/B3: 4.69926
Sterimol/B4: 7.71427	Sterimol/L: 20.6247

Surface and Volume Properties
Accessible surface: 714.456	Positive charged surface: 553.474	Negative charged surface: 160.982	Volume: 396.875
Hydrophobic surface: 612.145	Hydrophilic surface: 102.311

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.