MMsINC Database Search


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MMsINC code: MMs00718046

Type: Neutral
Formula: C₁₁H₂₂NO₅PS₂

SMILES:

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

InChI:

InChI=1/C11H22NO5PS2/c1-5-16-18(19,17-6-2)20-7-9(13)12-10(8(3)4)11(14)15/h8,10H,5-7H2,1-4H3,(H,12,13)(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7658 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -3.52204	SlogP: 2.2425	Reactive groups: 0

Topological Properties
Globularity: 0.0946474	Sterimol/B1: 2.37029	Sterimol/B2: 3.55413	Sterimol/B3: 4.40616
Sterimol/B4: 9.56277	Sterimol/L: 14.2069

Surface and Volume Properties
Accessible surface: 578.352	Positive charged surface: 370.917	Negative charged surface: 207.435	Volume: 301.75
Hydrophobic surface: 310.229	Hydrophilic surface: 268.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00718047
CHEMBRIDGE-ZINC02816579