MMsINC Database Search


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MMsINC code: MMs03473757

Type: Neutral
Formula: C₂₀H₃₁NO₅S

SMILES:

S(=O)(=O)(NC(CC1CCCCC1)C(OC)=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H31NO5S/c1-3-4-14-26-17-10-12-18(13-11-17)27(23,24)21-19(20(22)25-2)15-16-8-6-5-7-9-16/h10-13,16,19,21H,3-9,14-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.659 kcal/mol

Physical Properties
Molecular Weight: 397.536 g/mol	logS: -5.72865	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.161092	Sterimol/B1: 3.68661	Sterimol/B2: 4.57943	Sterimol/B3: 6.72346
Sterimol/B4: 6.8575	Sterimol/L: 17.5284

Surface and Volume Properties
Accessible surface: 655.293	Positive charged surface: 464.313	Negative charged surface: 190.98	Volume: 384.125
Hydrophobic surface: 523.442	Hydrophilic surface: 131.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.