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MMsINC code: MMs02312512

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO5S/c1-11-2-8-14(9-3-11)23(21,22)17-15(16(19)20)10-12-4-6-13(18)7-5-12/h2-9,15,17-18H,10H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9484 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.16004	SlogP: 1.67479	Reactive groups: 0

Topological Properties
Globularity: 0.102589	Sterimol/B1: 3.147	Sterimol/B2: 4.26042	Sterimol/B3: 4.61851
Sterimol/B4: 4.82639	Sterimol/L: 16.4415

Surface and Volume Properties
Accessible surface: 547.059	Positive charged surface: 304.502	Negative charged surface: 242.558	Volume: 294.875
Hydrophobic surface: 362.684	Hydrophilic surface: 184.375

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

MMs02312513
NCID-ZINC01677526