MMsINC Database Search


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MMsINC code: MMs02293680

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)NC(Cc1ccccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O5S/c1-12-7-9-14(10-8-12)25(23,24)19-17(22)18-15(16(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.52178 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.95041	SlogP: 1.67879	Reactive groups: 0

Topological Properties
Globularity: 0.081136	Sterimol/B1: 3.5933	Sterimol/B2: 3.61669	Sterimol/B3: 4.76807
Sterimol/B4: 6.47055	Sterimol/L: 16.5069

Surface and Volume Properties
Accessible surface: 600.349	Positive charged surface: 320.395	Negative charged surface: 279.955	Volume: 320.875
Hydrophobic surface: 413.959	Hydrophilic surface: 186.39

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02293681
NCID-ZINC01655051