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MMsINC code: MMs03495354

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

S(CCNC(=O)C)C=1CC2N(C(=O)C2C(C)C)C=1C(=O)[O-]

InChI:

InChI=1/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6271 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -3.01587	SlogP: -0.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0475812	Sterimol/B1: 2.50287	Sterimol/B2: 3.0875	Sterimol/B3: 4.26679
Sterimol/B4: 5.77447	Sterimol/L: 15.9288

Surface and Volume Properties
Accessible surface: 540.017	Positive charged surface: 306.182	Negative charged surface: 208.477	Volume: 285.375
Hydrophobic surface: 330.79	Hydrophilic surface: 209.227

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:

MMs03495353
PUBCHEM-ZINC06020293