MMsINC Database Search


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MMsINC code: MMs00526782

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO5S/c1-10-8-15(9-11(2)20-10)21(16,17)12-3-4-13-14(7-12)19-6-5-18-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2729 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.49394	SlogP: 1.2557	Reactive groups: 0

Topological Properties
Globularity: 0.194867	Sterimol/B1: 2.8416	Sterimol/B2: 3.192	Sterimol/B3: 6.07404
Sterimol/B4: 6.11935	Sterimol/L: 13.7431

Surface and Volume Properties
Accessible surface: 490.032	Positive charged surface: 343.434	Negative charged surface: 146.598	Volume: 276.625
Hydrophobic surface: 370.688	Hydrophilic surface: 119.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.