MMsINC Database Search


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MMsINC code: MMs00123869

Type: Neutral
Formula: C₁₈H₂₄NPS

SMILES:

S=P(NC(C)c1ccccc1)(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C18H24NPS/c1-15(16-11-7-5-8-12-16)19-20(21,18(2,3)4)17-13-9-6-10-14-17/h5-15H,1-4H3,(H,19,21)/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4513 kcal/mol

Physical Properties
Molecular Weight: 317.437 g/mol	logS: -4.95343	SlogP: 4.9512	Reactive groups: 0

Topological Properties
Globularity: 0.251506	Sterimol/B1: 2.05294	Sterimol/B2: 3.64087	Sterimol/B3: 5.76065
Sterimol/B4: 9.35674	Sterimol/L: 12.8267

Surface and Volume Properties
Accessible surface: 531.318	Positive charged surface: 305.224	Negative charged surface: 226.094	Volume: 326.5
Hydrophobic surface: 417.331	Hydrophilic surface: 113.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.