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MMsINC code: MMs03851391

Type: Ionized
Formula: C₁₅H₁₉N₂O₄S-

SMILES:

S1C(C)(C)C(NC1CNC(=O)COc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H20N2O4S/c1-15(2)13(14(19)20)17-12(22-15)8-16-11(18)9-21-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4669 kcal/mol

Physical Properties
Molecular Weight: 323.393 g/mol	logS: -3.30693	SlogP: -0.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0619457	Sterimol/B1: 2.46334	Sterimol/B2: 3.07116	Sterimol/B3: 6.04436
Sterimol/B4: 6.22132	Sterimol/L: 16.3394

Surface and Volume Properties
Accessible surface: 566.156	Positive charged surface: 327.261	Negative charged surface: 238.896	Volume: 300.375
Hydrophobic surface: 367.592	Hydrophilic surface: 198.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03851390
PUBCHEM-ZINC06755026