MMsINC Database Search


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MMsINC code: MMs02236571

Type: Neutral
Formula: C₁₂H₂₀N₃O₄PS

SMILES:

S=P(OCC)(OCC)N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C12H20N3O4PS/c1-4-18-20(21,19-5-2)15-14-7-11-10(8-16)6-13-9(3)12(11)17/h6-7,16-17H,4-5,8H2,1-3H3,(H,15,21)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7664 kcal/mol

Physical Properties
Molecular Weight: 333.349 g/mol	logS: -1.97047	SlogP: 2.07532	Reactive groups: 0

Topological Properties
Globularity: 0.0711631	Sterimol/B1: 2.10216	Sterimol/B2: 2.41101	Sterimol/B3: 6.34902
Sterimol/B4: 8.61065	Sterimol/L: 15.9028

Surface and Volume Properties
Accessible surface: 584.069	Positive charged surface: 410.262	Negative charged surface: 173.807	Volume: 301.25
Hydrophobic surface: 355.888	Hydrophilic surface: 228.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.