MMsINC Database Search


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MMsINC code: MMs00046952

Type: Neutral
Formula: C₁₄H₂₄NPS

SMILES:

S=P(Nc1cc(ccc1)C(C)(C)C)(CC)CC

InChI:

InChI=1/C14H24NPS/c1-6-16(17,7-2)15-13-10-8-9-12(11-13)14(3,4)5/h8-11H,6-7H2,1-5H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8785 kcal/mol

Physical Properties
Molecular Weight: 269.393 g/mol	logS: -4.55069	SlogP: 4.8303	Reactive groups: 0

Topological Properties
Globularity: 0.110479	Sterimol/B1: 2.99509	Sterimol/B2: 4.05049	Sterimol/B3: 4.78479
Sterimol/B4: 5.40737	Sterimol/L: 14.8167

Surface and Volume Properties
Accessible surface: 507.354	Positive charged surface: 311.949	Negative charged surface: 195.405	Volume: 284
Hydrophobic surface: 350.553	Hydrophilic surface: 156.801

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