MMsINC Database Search


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MMsINC code: MMs01688721

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(COC)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H26N2O5S/c1-16(15-28-3)22-21(25)14-23(13-18-7-5-4-6-8-18)29(26,27)20-11-9-19(10-12-20)17(2)24/h4-12,16H,13-15H2,1-3H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9275 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.02103	SlogP: 2.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0735177	Sterimol/B1: 3.40009	Sterimol/B2: 4.26759	Sterimol/B3: 6.13379
Sterimol/B4: 8.76013	Sterimol/L: 16.1705

Surface and Volume Properties
Accessible surface: 680.894	Positive charged surface: 437.408	Negative charged surface: 243.486	Volume: 393.625
Hydrophobic surface: 541.844	Hydrophilic surface: 139.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.