MMsINC Database Search


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MMsINC code: MMs00560575

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO6S/c1-4-26-17-10-12-18(13-11-17)28(23,24)21-19(14-20(22)27-5-2)15-6-8-16(25-3)9-7-15/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0159 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -4.03603	SlogP: 3.1622	Reactive groups: 1

Topological Properties
Globularity: 0.110419	Sterimol/B1: 2.50134	Sterimol/B2: 2.79716	Sterimol/B3: 6.64633
Sterimol/B4: 9.67141	Sterimol/L: 18.8095

Surface and Volume Properties
Accessible surface: 684.247	Positive charged surface: 466.798	Negative charged surface: 217.449	Volume: 378.625
Hydrophobic surface: 536.626	Hydrophilic surface: 147.621

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.