MMsINC Database Search


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MMsINC code: MMs03211743

Type: Neutral
Formula: C₉H₁₄NO₃PS

SMILES:

S=P(Oc1ncccc1)(OCC)OCC

InChI:

InChI=1/C9H14NO3PS/c1-3-11-14(15,12-4-2)13-9-7-5-6-8-10-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7563 kcal/mol

Physical Properties
Molecular Weight: 247.255 g/mol	logS: -2.52884	SlogP: 2.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0746244	Sterimol/B1: 2.74338	Sterimol/B2: 3.79472	Sterimol/B3: 4.33136
Sterimol/B4: 6.19575	Sterimol/L: 13.6077

Surface and Volume Properties
Accessible surface: 456.616	Positive charged surface: 287.776	Negative charged surface: 168.84	Volume: 219.375
Hydrophobic surface: 317.354	Hydrophilic surface: 139.262

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

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.