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MMsINC code: MMs03445157

Type: Ionized
Formula: C₁₃H₁₅N₂O₄S-

SMILES:

S(\C=C\NC(=O)C)C=1CC2N(C(=O)C2CC)C=1C(=O)[O-]

InChI:

InChI=1/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h4-5,8-9H,3,6H2,1-2H3,(H,14,16)(H,18,19)/p-1/b5-4+/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1468 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.53997	SlogP: -0.0709	Reactive groups: 0

Topological Properties
Globularity: 0.107197	Sterimol/B1: 2.38201	Sterimol/B2: 3.28236	Sterimol/B3: 4.79456
Sterimol/B4: 7.79499	Sterimol/L: 15.3887

Surface and Volume Properties
Accessible surface: 536.027	Positive charged surface: 255.465	Negative charged surface: 251.543	Volume: 264.625
Hydrophobic surface: 293.891	Hydrophilic surface: 242.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03445156
PUBCHEM-ZINC05923541