MMsINC Database Search


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MMsINC code: MMs00057954

Type: Neutral
Formula: C₁₈H₂₃N₂O₄PS

SMILES:

S=P(OCC)(OCC)O\N=C(/N)\c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C18H23N2O4PS/c1-3-22-25(26,23-4-2)24-20-18(19)16-10-12-17(13-11-16)21-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7812 kcal/mol

Physical Properties
Molecular Weight: 394.432 g/mol	logS: -5.72329	SlogP: 4.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0361805	Sterimol/B1: 2.43167	Sterimol/B2: 2.47908	Sterimol/B3: 5.73665
Sterimol/B4: 8.59154	Sterimol/L: 22.0956

Surface and Volume Properties
Accessible surface: 708.454	Positive charged surface: 421.518	Negative charged surface: 286.936	Volume: 368.75
Hydrophobic surface: 512.614	Hydrophilic surface: 195.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.