MMsINC Database Search


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MMsINC code: MMs01668143

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C21H25NO5S/c1-14(2)16-6-4-15(5-7-16)13-27-21(23)17-8-11-19(26-3)20(12-17)28(24,25)22-18-9-10-18/h4-8,11-12,14,18,22H,9-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9437 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -5.47961	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0732915	Sterimol/B1: 3.77366	Sterimol/B2: 3.83555	Sterimol/B3: 5.03364
Sterimol/B4: 6.09484	Sterimol/L: 20.0099

Surface and Volume Properties
Accessible surface: 714.962	Positive charged surface: 452.413	Negative charged surface: 262.548	Volume: 382.375
Hydrophobic surface: 513.677	Hydrophilic surface: 201.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.