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MMsINC code: MMs01528288

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1ccccc1

InChI:

InChI=1/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7432 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.24605	SlogP: 2.15317	Reactive groups: 0

Topological Properties
Globularity: 0.299677	Sterimol/B1: 2.81212	Sterimol/B2: 3.25758	Sterimol/B3: 5.69301
Sterimol/B4: 8.3287	Sterimol/L: 12.0117

Surface and Volume Properties
Accessible surface: 489.575	Positive charged surface: 271.907	Negative charged surface: 217.668	Volume: 276.25
Hydrophobic surface: 371.235	Hydrophilic surface: 118.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01528289
ENAMINE-ZINC03886981