MMsINC Database Search


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MMsINC code: MMs00198710

Type: Neutral
Formula: C₁₆H₂₃NO₆S

SMILES:

S(=O)(=O)(NCC(O)COC1CCCCC1)c1ccccc1C(O)=O

InChI:

InChI=1/C16H23NO6S/c18-12(11-23-13-6-2-1-3-7-13)10-17-24(21,22)15-9-5-4-8-14(15)16(19)20/h4-5,8-9,12-13,17-18H,1-3,6-7,10-11H2,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2859 kcal/mol

Physical Properties
Molecular Weight: 357.427 g/mol	logS: -2.6035	SlogP: 1.3733	Reactive groups: 0

Topological Properties
Globularity: 0.0844129	Sterimol/B1: 2.40023	Sterimol/B2: 3.4929	Sterimol/B3: 6.30179
Sterimol/B4: 6.3248	Sterimol/L: 16.5866

Surface and Volume Properties
Accessible surface: 599.281	Positive charged surface: 393.596	Negative charged surface: 205.686	Volume: 320.375
Hydrophobic surface: 418.402	Hydrophilic surface: 180.879

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00198711
ASINEX-ZINC00864275