MMsINC Database Search


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MMsINC code: MMs01459671

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C21H26N2O6S/c1-4-5-13-22-20(24)15-29-21(25)16-7-6-8-19(14-16)30(26,27)23(2)17-9-11-18(28-3)12-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8385 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.77118	SlogP: 2.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0297442	Sterimol/B1: 3.09675	Sterimol/B2: 3.82327	Sterimol/B3: 4.66728
Sterimol/B4: 5.29635	Sterimol/L: 25.0948

Surface and Volume Properties
Accessible surface: 746.067	Positive charged surface: 507.272	Negative charged surface: 238.795	Volume: 402.625
Hydrophobic surface: 573.398	Hydrophilic surface: 172.669

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