MMsINC Database Search


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MMsINC code: MMs00145830

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C21H26N2O5S/c1-5-28-21(25)17-6-10-18(11-7-17)22-20(24)14-23(29(4,26)27)19-12-8-16(9-13-19)15(2)3/h6-13,15H,5,14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.027 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.50817	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0651301	Sterimol/B1: 4.18829	Sterimol/B2: 4.56769	Sterimol/B3: 4.60812
Sterimol/B4: 7.26051	Sterimol/L: 21.1212

Surface and Volume Properties
Accessible surface: 709.497	Positive charged surface: 438.766	Negative charged surface: 270.732	Volume: 391.375
Hydrophobic surface: 514.789	Hydrophilic surface: 194.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.