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PUBCHEM-ZINC06241383

MMsINC code: MMs03632441

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S1(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -2.74838	SlogP: -0.12373	Reactive groups: 0

Topological Properties
Globularity: 0.0648113	Sterimol/B1: 2.33339	Sterimol/B2: 3.67568	Sterimol/B3: 5.10849
Sterimol/B4: 5.18144	Sterimol/L: 16.5442

Surface and Volume Properties
Accessible surface: 577.3	Positive charged surface: 310.903	Negative charged surface: 242.551	Volume: 305.25
Hydrophobic surface: 344.786	Hydrophilic surface: 232.514

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

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

MMs03632442
PUBCHEM-ZINC06241383