MMsINC Database Search


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MMsINC code: MMs01293148

Type: Neutral
Formula: C₁₅H₂₅N₂PS

SMILES:

S=P(N1CCCCCC1)(C(C)(C)C)c1ccncc1

InChI:

InChI=1/C15H25N2PS/c1-15(2,3)18(19,14-8-10-16-11-9-14)17-12-6-4-5-7-13-17/h8-11H,4-7,12-13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.428 kcal/mol

Physical Properties
Molecular Weight: 296.419 g/mol	logS: -2.63168	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.31088	Sterimol/B1: 2.47148	Sterimol/B2: 3.91025	Sterimol/B3: 6.55638
Sterimol/B4: 6.95587	Sterimol/L: 11.5325

Surface and Volume Properties
Accessible surface: 495.125	Positive charged surface: 353.767	Negative charged surface: 141.359	Volume: 297.625
Hydrophobic surface: 395.512	Hydrophilic surface: 99.613

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.