MMsINC Database Search


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MMsINC code: MMs01487183

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C22H25NO5S/c1-15-12-16(2)14-23(13-15)29(26,27)21-10-6-19(7-11-21)22(25)28-20-8-4-18(5-9-20)17(3)24/h4-11,15-16H,12-14H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6047 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -4.88246	SlogP: 3.775	Reactive groups: 0

Topological Properties
Globularity: 0.0611347	Sterimol/B1: 2.19556	Sterimol/B2: 3.702	Sterimol/B3: 5.73118
Sterimol/B4: 7.06282	Sterimol/L: 20.4102

Surface and Volume Properties
Accessible surface: 696.31	Positive charged surface: 407.74	Negative charged surface: 288.57	Volume: 389.125
Hydrophobic surface: 529.386	Hydrophilic surface: 166.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.