MMsINC Database Search


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MMsINC code: MMs01092437

Type: Neutral
Formula: C₁₈H₂₁N₂O₅PS

SMILES:

S=P1(OCC(CO1)(C)C)C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N2O5PS/c1-18(2)11-24-26(27,25-12-18)17(19-14-5-9-16(21)10-6-14)13-3-7-15(8-4-13)20(22)23/h3-10,17,19,21H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.866 kcal/mol

Physical Properties
Molecular Weight: 408.415 g/mol	logS: -5.28652	SlogP: 4.8891	Reactive groups: 0

Topological Properties
Globularity: 0.188943	Sterimol/B1: 2.18317	Sterimol/B2: 3.72618	Sterimol/B3: 5.24558
Sterimol/B4: 10.8899	Sterimol/L: 14.8872

Surface and Volume Properties
Accessible surface: 619.587	Positive charged surface: 332.241	Negative charged surface: 287.346	Volume: 357.875
Hydrophobic surface: 403.518	Hydrophilic surface: 216.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.