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ENAMINE-ZINC03378484

MMsINC code: MMs01405387

Type: Ionized
Formula: C₁₆H₂₁N₂O₄S-

SMILES:

SCC(NC(=O)C(NC(=O)c1ccccc1C)C(C)C)C(=O)[O-]

InChI:

InChI=1/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6196 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.153	SlogP: -0.08608	Reactive groups: 1

Topological Properties
Globularity: 0.177881	Sterimol/B1: 2.59205	Sterimol/B2: 3.01375	Sterimol/B3: 6.53319
Sterimol/B4: 7.05794	Sterimol/L: 15.4444

Surface and Volume Properties
Accessible surface: 575.258	Positive charged surface: 300.926	Negative charged surface: 274.332	Volume: 320
Hydrophobic surface: 355.821	Hydrophilic surface: 219.437

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

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Parent related molecule:

MMs01405386
ENAMINE-ZINC03378484