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MMsINC code: MMs02933413

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1\C(=C\c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h2-6,8-9H,1,7,10H2,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5929 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -3.66065	SlogP: 3.2146	Reactive groups: 0

Topological Properties
Globularity: 0.0365731	Sterimol/B1: 2.46114	Sterimol/B2: 4.10159	Sterimol/B3: 5.30452
Sterimol/B4: 5.93575	Sterimol/L: 16.4107

Surface and Volume Properties
Accessible surface: 561.521	Positive charged surface: 288.743	Negative charged surface: 268.218	Volume: 304.5
Hydrophobic surface: 305.434	Hydrophilic surface: 256.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02933414
PUBCHEM-ZINC02832856