MMsINC Database Search


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MMsINC code: MMs00108310

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(O)=O)C

InChI:

InChI=1/C15H15NO4S/c1-21(19,20)16(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(17)18/h2-10H,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4714 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.03574	SlogP: 2.6174	Reactive groups: 0

Topological Properties
Globularity: 0.227194	Sterimol/B1: 2.28868	Sterimol/B2: 3.53352	Sterimol/B3: 4.06322
Sterimol/B4: 8.26676	Sterimol/L: 12.1453

Surface and Volume Properties
Accessible surface: 470.254	Positive charged surface: 269.991	Negative charged surface: 200.263	Volume: 273.5
Hydrophobic surface: 368.807	Hydrophilic surface: 101.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.