MMsINC Database Search


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MMsINC code: MMs00574904

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C17H15NO4S/c1-11(19)12-6-8-13(9-7-12)18-16(20)10-23-15-5-3-2-4-14(15)17(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.094 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.68438	SlogP: 3.3182	Reactive groups: 0

Topological Properties
Globularity: 0.0123866	Sterimol/B1: 2.54414	Sterimol/B2: 3.1855	Sterimol/B3: 4.63054
Sterimol/B4: 5.0584	Sterimol/L: 18.84

Surface and Volume Properties
Accessible surface: 576.819	Positive charged surface: 320.801	Negative charged surface: 256.018	Volume: 298.875
Hydrophobic surface: 377.629	Hydrophilic surface: 199.19

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00574905
CHEMBLOCK-ZINC04727913