MMsINC Database Search


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MMsINC code: MMs03356290

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)Cc2c3c(ccc2)cccc3)CC(C)C)CC1

InChI:

InChI=1/C22H27NO5S/c1-16(2)13-23(19-10-11-29(26,27)15-19)21(24)14-28-22(25)12-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,16,19H,10-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0036 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -4.96507	SlogP: 2.59717	Reactive groups: 1

Topological Properties
Globularity: 0.0908371	Sterimol/B1: 3.5042	Sterimol/B2: 4.14757	Sterimol/B3: 4.38295
Sterimol/B4: 8.54097	Sterimol/L: 18.0069

Surface and Volume Properties
Accessible surface: 683.357	Positive charged surface: 395.044	Negative charged surface: 280.541	Volume: 392.5
Hydrophobic surface: 520.256	Hydrophilic surface: 163.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.