MMsINC Database Search


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MMsINC code: MMs01326380

Type: Neutral
Formula: C₁₄H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C14H19NO6S/c1-9-7-15(8-10(2)21-9)22(18,19)11-4-5-13(20-3)12(6-11)14(16)17/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3089 kcal/mol

Physical Properties
Molecular Weight: 329.373 g/mol	logS: -2.26412	SlogP: 1.1913	Reactive groups: 0

Topological Properties
Globularity: 0.199515	Sterimol/B1: 2.54324	Sterimol/B2: 4.11549	Sterimol/B3: 5.56795
Sterimol/B4: 6.57135	Sterimol/L: 13.1758

Surface and Volume Properties
Accessible surface: 508.64	Positive charged surface: 347.516	Negative charged surface: 161.125	Volume: 285.25
Hydrophobic surface: 318.171	Hydrophilic surface: 190.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01326381
ENAMINE-ZINC03243756