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MMsINC code: MMs00752276

Type: Neutral
Formula: C₁₄H₂₀NO₄PS₂

SMILES:

S(P(=S)(OCC)C)CC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C14H20NO4PS2/c1-3-19-20(2,21)22-10-13(16)15-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,15,16)(H,17,18)/t12-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1987 kcal/mol

Physical Properties
Molecular Weight: 361.423 g/mol	logS: -4.03889	SlogP: 2.50747	Reactive groups: 0

Topological Properties
Globularity: 0.147341	Sterimol/B1: 2.69861	Sterimol/B2: 5.0625	Sterimol/B3: 5.29539
Sterimol/B4: 6.42105	Sterimol/L: 14.5606

Surface and Volume Properties
Accessible surface: 583.488	Positive charged surface: 340.878	Negative charged surface: 242.61	Volume: 325
Hydrophobic surface: 359.978	Hydrophilic surface: 223.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00752277
CHEMBRIDGE-ZINC03105879