MMsINC Database Search


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MMsINC code: MMs02580167

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H15NO5S/c1-16(10-11-5-3-2-4-6-11)22(20,21)12-7-8-14(17)13(9-12)15(18)19/h2-9,17H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7695 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -2.67379	SlogP: 2.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0602055	Sterimol/B1: 2.12242	Sterimol/B2: 3.19115	Sterimol/B3: 4.2122
Sterimol/B4: 6.58885	Sterimol/L: 16.0348

Surface and Volume Properties
Accessible surface: 524.31	Positive charged surface: 304.806	Negative charged surface: 219.504	Volume: 279.875
Hydrophobic surface: 339.79	Hydrophilic surface: 184.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02580168
OTAVA-ZINC02846681