MMsINC Database Search


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MMsINC code: MMs02344994

Type: Neutral
Formula: C₈H₁₉O₂PS

SMILES:

S(P(OCC)(=O)CC)CCCC

InChI:

InChI=1/C8H19O2PS/c1-4-7-8-12-11(9,6-3)10-5-2/h4-8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.88748 kcal/mol

Physical Properties
Molecular Weight: 210.278 g/mol	logS: -2.15924	SlogP: 2.699	Reactive groups: 0

Topological Properties
Globularity: 0.0807974	Sterimol/B1: 2.65987	Sterimol/B2: 2.70498	Sterimol/B3: 4.56667
Sterimol/B4: 5.96778	Sterimol/L: 14.0427

Surface and Volume Properties
Accessible surface: 446.316	Positive charged surface: 299.369	Negative charged surface: 146.948	Volume: 211.75
Hydrophobic surface: 313.934	Hydrophilic surface: 132.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.