MMsINC Database Search


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MMsINC code: MMs03311793

Type: Neutral
Formula: C₁₅H₂₂NO₅PS

SMILES:

S=P(Oc1cc(C)c(cc1)/C(=N\OC(=O)C)/C)(OCC)OCC

InChI:

InChI=1/C15H22NO5PS/c1-6-18-22(23,19-7-2)21-14-8-9-15(11(3)10-14)12(4)16-20-13(5)17/h8-10H,6-7H2,1-5H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.745 kcal/mol

Physical Properties
Molecular Weight: 359.383 g/mol	logS: -4.7926	SlogP: 3.95842	Reactive groups: 0

Topological Properties
Globularity: 0.119391	Sterimol/B1: 1.99708	Sterimol/B2: 3.71774	Sterimol/B3: 5.1176
Sterimol/B4: 7.55786	Sterimol/L: 18.0089

Surface and Volume Properties
Accessible surface: 636.883	Positive charged surface: 388.189	Negative charged surface: 248.695	Volume: 331.25
Hydrophobic surface: 467.17	Hydrophilic surface: 169.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.