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MMsINC code: MMs02991707

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S1C2N(C(=O)C2NC(=O)COc2ccccc2)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C16H16N2O5S/c1-9-8-24-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-23-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.813 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.42886	SlogP: 0.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0390528	Sterimol/B1: 3.85287	Sterimol/B2: 3.98415	Sterimol/B3: 4.07533
Sterimol/B4: 4.89631	Sterimol/L: 18.7603

Surface and Volume Properties
Accessible surface: 585.111	Positive charged surface: 318.731	Negative charged surface: 240.715	Volume: 304.25
Hydrophobic surface: 354.543	Hydrophilic surface: 230.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02991708
PUBCHEM-ZINC03086172