MMsINC Database Search


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MMsINC code: MMs00108260

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2201 kcal/mol

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

Topological Properties
Globularity: 0.143807	Sterimol/B1: 3.35568	Sterimol/B2: 3.71849	Sterimol/B3: 4.67696
Sterimol/B4: 7.79595	Sterimol/L: 14.3516

Surface and Volume Properties
Accessible surface: 532.04	Positive charged surface: 286.796	Negative charged surface: 245.244	Volume: 308.25
Hydrophobic surface: 435.285	Hydrophilic surface: 96.755

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.