MMsINC Database Search


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MMsINC code: MMs01292760

Type: Neutral
Formula: C₁₃H₂₁N₂PS

SMILES:

S=P(N1CCCC1)(C(C)(C)C)c1ccncc1

InChI:

InChI=1/C13H21N2PS/c1-13(2,3)16(17,15-10-4-5-11-15)12-6-8-14-9-7-12/h6-9H,4-5,10-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.17 kcal/mol

Physical Properties
Molecular Weight: 268.365 g/mol	logS: -2.22814	SlogP: 2.9957	Reactive groups: 0

Topological Properties
Globularity: 0.327743	Sterimol/B1: 3.86889	Sterimol/B2: 4.46051	Sterimol/B3: 4.5849
Sterimol/B4: 5.97741	Sterimol/L: 11.1294

Surface and Volume Properties
Accessible surface: 458.561	Positive charged surface: 320.015	Negative charged surface: 138.545	Volume: 266.125
Hydrophobic surface: 354.063	Hydrophilic surface: 104.498

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