MMsINC Database Search


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MMsINC code: MMs01470083

Type: Neutral
Formula: C₂₁H₂₅NO₇S

SMILES:

S(=O)(=O)(NC(C(C)C)C(OCC(=O)c1ccc(OC)cc1OC)=O)c1ccccc1

InChI:

InChI=1/C21H25NO7S/c1-14(2)20(22-30(25,26)16-8-6-5-7-9-16)21(24)29-13-18(23)17-11-10-15(27-3)12-19(17)28-4/h5-12,14,20,22H,13H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4244 kcal/mol

Physical Properties
Molecular Weight: 435.497 g/mol	logS: -4.56179	SlogP: 2.4328	Reactive groups: 0

Topological Properties
Globularity: 0.134047	Sterimol/B1: 2.2514	Sterimol/B2: 2.62091	Sterimol/B3: 7.12667
Sterimol/B4: 8.93733	Sterimol/L: 17.8456

Surface and Volume Properties
Accessible surface: 709.238	Positive charged surface: 452.898	Negative charged surface: 256.34	Volume: 395.125
Hydrophobic surface: 541.84	Hydrophilic surface: 167.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.