MMsINC Database Search


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MMsINC code: MMs01442001

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C20H25NO5S/c1-4-21(5-2)27(23,24)18-13-11-16(12-14-18)20(22)26-15-17-9-7-8-10-19(17)25-6-3/h7-14H,4-6,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7433 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.48008	SlogP: 3.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0339797	Sterimol/B1: 2.30475	Sterimol/B2: 3.60601	Sterimol/B3: 5.47066
Sterimol/B4: 6.3143	Sterimol/L: 20.0583

Surface and Volume Properties
Accessible surface: 677.035	Positive charged surface: 410.85	Negative charged surface: 266.185	Volume: 374.375
Hydrophobic surface: 516.265	Hydrophilic surface: 160.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.