MMsINC Database Search


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MMsINC code: MMs02344990

Type: Neutral
Formula: C₄H₁₂NO₂PS

SMILES:

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

InChI:

InChI=1/C4H12NO2PS/c1-3-7-8(5,6)9-4-2/h3-4H2,1-2H3,(H2,5,6)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.8338 kcal/mol

Physical Properties
Molecular Weight: 169.185 g/mol	logS: -1.20096	SlogP: 0.7726	Reactive groups: 0

Topological Properties
Globularity: 0.0907084	Sterimol/B1: 3.24429	Sterimol/B2: 3.30223	Sterimol/B3: 3.61991
Sterimol/B4: 4.61347	Sterimol/L: 11.4602

Surface and Volume Properties
Accessible surface: 358.488	Positive charged surface: 233.176	Negative charged surface: 125.312	Volume: 154
Hydrophobic surface: 188.636	Hydrophilic surface: 169.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.