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PUBCHEM-ZINC02983290

MMsINC code: MMs02974261

Type: Ionized
Formula: C₁₆H₂₁N₂O₄S-

SMILES:

S(CCC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7573 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -3.22235	SlogP: -0.27843	Reactive groups: 0

Topological Properties
Globularity: 0.0666249	Sterimol/B1: 2.37507	Sterimol/B2: 2.59945	Sterimol/B3: 3.98852
Sterimol/B4: 8.76038	Sterimol/L: 15.3004

Surface and Volume Properties
Accessible surface: 597.433	Positive charged surface: 328.641	Negative charged surface: 268.792	Volume: 322.375
Hydrophobic surface: 422.343	Hydrophilic surface: 175.09

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:

MMs02974260
PUBCHEM-ZINC02983290