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MMsINC code: MMs01839054

Type: Neutral
Formula: C₉H₁₈NO₅PS₂

SMILES:

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

InChI:

InChI=1/C9H18NO5PS2/c1-4-14-16(17,15-5-2)18-6-8(11)10-7(3)9(12)13/h7H,4-6H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3638 kcal/mol

Physical Properties
Molecular Weight: 315.351 g/mol	logS: -3.1185	SlogP: 1.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0985374	Sterimol/B1: 2.22258	Sterimol/B2: 3.42875	Sterimol/B3: 4.49536
Sterimol/B4: 9.1025	Sterimol/L: 14.4541

Surface and Volume Properties
Accessible surface: 543.979	Positive charged surface: 334.766	Negative charged surface: 209.214	Volume: 270.5
Hydrophobic surface: 270.908	Hydrophilic surface: 273.071

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

MMs01839055
IBS-ZINC02346733