MMsINC Database Search


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MMsINC code: MMs03032158

Type: Neutral
Formula: C₇H₁₇O₂PS

SMILES:

S(P(OCCC)(=O)C)CCC

InChI:

InChI=1/C7H17O2PS/c1-4-6-9-10(3,8)11-7-5-2/h4-7H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.10666 kcal/mol

Physical Properties
Molecular Weight: 196.251 g/mol	logS: -1.51858	SlogP: 2.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0884144	Sterimol/B1: 2.33817	Sterimol/B2: 3.18208	Sterimol/B3: 3.44331
Sterimol/B4: 7.03559	Sterimol/L: 12.3251

Surface and Volume Properties
Accessible surface: 434.495	Positive charged surface: 290.855	Negative charged surface: 143.64	Volume: 194.125
Hydrophobic surface: 303.115	Hydrophilic surface: 131.38

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.