MMsINC Database Search


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MMsINC code: MMs01133404

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)CCc1ccccc1)CCCC)(=O)(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4362 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -4.45398	SlogP: 4.05287	Reactive groups: 0

Topological Properties
Globularity: 0.0740979	Sterimol/B1: 2.15829	Sterimol/B2: 3.65175	Sterimol/B3: 4.32702
Sterimol/B4: 9.96295	Sterimol/L: 18.6683

Surface and Volume Properties
Accessible surface: 684.057	Positive charged surface: 405.38	Negative charged surface: 278.677	Volume: 379.375
Hydrophobic surface: 550.666	Hydrophilic surface: 133.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.