MMsINC Database Search


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MMsINC code: MMs03473756

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8069 kcal/mol

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

Topological Properties
Globularity: 0.0833914	Sterimol/B1: 3.7027	Sterimol/B2: 4.33366	Sterimol/B3: 5.45819
Sterimol/B4: 6.45157	Sterimol/L: 19.9873

Surface and Volume Properties
Accessible surface: 682.119	Positive charged surface: 489.669	Negative charged surface: 192.451	Volume: 385.25
Hydrophobic surface: 565.25	Hydrophilic surface: 116.869

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.