MMsINC Database Search


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MMsINC code: MMs03081983

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(C1Cc2c(CC1C(=O)NO)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5S/c1-24-14-6-8-15(9-7-14)25(22,23)17-11-13-5-3-2-4-12(13)10-16(17)18(20)19-21/h2-9,16-17,21H,10-11H2,1H3,(H,19,20)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9739 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -3.42762	SlogP: 1.75784	Reactive groups: 0

Topological Properties
Globularity: 0.0878865	Sterimol/B1: 3.39158	Sterimol/B2: 4.13753	Sterimol/B3: 5.55581
Sterimol/B4: 7.62884	Sterimol/L: 14.9675

Surface and Volume Properties
Accessible surface: 571.048	Positive charged surface: 341.471	Negative charged surface: 229.577	Volume: 318.5
Hydrophobic surface: 417.038	Hydrophilic surface: 154.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.