MMsINC Database Search


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MMsINC code: MMs02051735

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S1(=O)(=O)CC(CC1)CC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H15NO5S/c15-12(6-9-4-5-20(18,19)8-9)14-11-3-1-2-10(7-11)13(16)17/h1-3,7,9H,4-6,8H2,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5578 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -1.9764	SlogP: 1.1481	Reactive groups: 0

Topological Properties
Globularity: 0.0674463	Sterimol/B1: 2.91709	Sterimol/B2: 3.37717	Sterimol/B3: 4.13896
Sterimol/B4: 6.24821	Sterimol/L: 14.7121

Surface and Volume Properties
Accessible surface: 502.132	Positive charged surface: 287.501	Negative charged surface: 214.631	Volume: 253.25
Hydrophobic surface: 296.553	Hydrophilic surface: 205.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02051736
IFLAB-ZINC04393148