MMsINC Database Search


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MMsINC code: MMs00108261

Type: Neutral
Formula: C₁₇H₂₂NPS

SMILES:

S=P(NCc1ccccc1)(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C17H22NPS/c1-17(2,3)19(20,16-12-8-5-9-13-16)18-14-15-10-6-4-7-11-15/h4-13H,14H2,1-3H3,(H,18,20)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.464 kcal/mol

Physical Properties
Molecular Weight: 303.41 g/mol	logS: -4.62622	SlogP: 4.5611	Reactive groups: 0

Topological Properties
Globularity: 0.167923	Sterimol/B1: 2.73281	Sterimol/B2: 3.42476	Sterimol/B3: 6.18128
Sterimol/B4: 6.29933	Sterimol/L: 14.4439

Surface and Volume Properties
Accessible surface: 521.98	Positive charged surface: 277.419	Negative charged surface: 244.561	Volume: 306.375
Hydrophobic surface: 416.822	Hydrophilic surface: 105.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.