MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01292220

Type: Neutral
Formula: C₁₂H₂₂N₃PS

SMILES:

S=P(N(C)C)(N(C)C)c1ccc(NCC)cc1

InChI:

InChI=1/C12H22N3PS/c1-6-13-11-7-9-12(10-8-11)16(17,14(2)3)15(4)5/h7-10,13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.941 kcal/mol

Physical Properties
Molecular Weight: 271.369 g/mol	logS: -1.84881	SlogP: 2.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0745253	Sterimol/B1: 3.01453	Sterimol/B2: 3.9044	Sterimol/B3: 4.23524
Sterimol/B4: 5.3629	Sterimol/L: 14.469

Surface and Volume Properties
Accessible surface: 491.391	Positive charged surface: 366.522	Negative charged surface: 124.869	Volume: 270.125
Hydrophobic surface: 392.21	Hydrophilic surface: 99.181

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.