MMsINC Database Search


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MMsINC code: MMs02602196

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(OC(C)C)=O)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H25NO6S/c1-4-27-19-10-8-18(9-11-19)22-20(23)14-29(25,26)13-16-6-5-7-17(12-16)21(24)28-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7589 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.87978	SlogP: 3.4704	Reactive groups: 0

Topological Properties
Globularity: 0.0240119	Sterimol/B1: 3.27696	Sterimol/B2: 3.46639	Sterimol/B3: 4.14325
Sterimol/B4: 6.96949	Sterimol/L: 24.1171

Surface and Volume Properties
Accessible surface: 739.77	Positive charged surface: 465.405	Negative charged surface: 274.365	Volume: 389.375
Hydrophobic surface: 548.803	Hydrophilic surface: 190.967

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.