MMsINC Database Search


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MMsINC code: MMs03706556

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(=O)(=O)(N(CC(OCc1ccccc1)=O)C)c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H27NO4S/c1-3-4-6-9-18-12-14-20(15-13-18)27(24,25)22(2)16-21(23)26-17-19-10-7-5-8-11-19/h5,7-8,10-15H,3-4,6,9,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.328 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -6.00931	SlogP: 4.04957	Reactive groups: 1

Topological Properties
Globularity: 0.0535541	Sterimol/B1: 3.31313	Sterimol/B2: 3.57934	Sterimol/B3: 4.51052
Sterimol/B4: 9.16722	Sterimol/L: 19.4077

Surface and Volume Properties
Accessible surface: 696.886	Positive charged surface: 458.207	Negative charged surface: 238.679	Volume: 382
Hydrophobic surface: 585.476	Hydrophilic surface: 111.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.