MMsINC Database Search


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MMsINC code: MMs03374477

Type: Ionized
Formula: C₁₄H₁₇N₂O₄S-

SMILES:

S(\C=C/NC(=O)C)C=1CC2N(C(=O)C2C(C)C)C=1C(=O)[O-]

InChI:

InChI=1/C14H18N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h4-5,7,9,11H,6H2,1-3H3,(H,15,17)(H,19,20)/p-1/b5-4-/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.373 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -3.05519	SlogP: 0.1751	Reactive groups: 0

Topological Properties
Globularity: 0.0682037	Sterimol/B1: 2.78552	Sterimol/B2: 2.86632	Sterimol/B3: 4.99452
Sterimol/B4: 6.3985	Sterimol/L: 16.6451

Surface and Volume Properties
Accessible surface: 546.2	Positive charged surface: 264.233	Negative charged surface: 249.719	Volume: 283.5
Hydrophobic surface: 308.63	Hydrophilic surface: 237.57

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:

MMs03374476
PUBCHEM-ZINC05761235