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MMsINC code: MMs00526501

Type: Neutral
Formula: C₁₈H₁₇NO₆S

SMILES:

S(=O)(=O)(N1CC(CC1=O)c1ccccc1)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C18H17NO6S/c1-25-15-8-7-13(18(21)22)9-16(15)26(23,24)19-11-14(10-17(19)20)12-5-3-2-4-6-12/h2-9,14H,10-11H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6123 kcal/mol

Physical Properties
Molecular Weight: 375.401 g/mol	logS: -3.45854	SlogP: 2.0982	Reactive groups: 0

Topological Properties
Globularity: 0.0773934	Sterimol/B1: 1.99842	Sterimol/B2: 3.81624	Sterimol/B3: 4.39585
Sterimol/B4: 7.88506	Sterimol/L: 17.5764

Surface and Volume Properties
Accessible surface: 585.331	Positive charged surface: 329.118	Negative charged surface: 256.212	Volume: 325.375
Hydrophobic surface: 396.12	Hydrophilic surface: 189.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00526502
CHEMBLOCK-ZINC01440683