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MMsINC code: MMs02157967

Type: Ionized
Formula: C₁₅H₁₉N₂O₃S-

SMILES:

S1C(C)(C)C(NC1CNC(=O)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/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)=68.0498 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -3.29158	SlogP: -0.09513	Reactive groups: 0

Topological Properties
Globularity: 0.128712	Sterimol/B1: 2.46086	Sterimol/B2: 3.45451	Sterimol/B3: 5.25891
Sterimol/B4: 6.54039	Sterimol/L: 15.4934

Surface and Volume Properties
Accessible surface: 544.352	Positive charged surface: 315.036	Negative charged surface: 229.317	Volume: 290.375
Hydrophobic surface: 364.836	Hydrophilic surface: 179.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02157966
MAYBRIDGE-ZINC01639580