MMsINC Database Search


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MMsINC code: MMs00755554

Type: Neutral
Formula: C₁₃H₂₃N₂PS

SMILES:

S=P(Nc1ncc(cc1)C)(C(C)(C)C)C(C)C

InChI:

InChI=1/C13H23N2PS/c1-10(2)16(17,13(4,5)6)15-12-8-7-11(3)9-14-12/h7-10H,1-6H3,(H,14,15,17)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5875 kcal/mol

Physical Properties
Molecular Weight: 270.381 g/mol	logS: -2.72633	SlogP: 4.40332	Reactive groups: 0

Topological Properties
Globularity: 0.112155	Sterimol/B1: 3.69531	Sterimol/B2: 4.03842	Sterimol/B3: 4.33942
Sterimol/B4: 4.89737	Sterimol/L: 13.7489

Surface and Volume Properties
Accessible surface: 478.926	Positive charged surface: 301.196	Negative charged surface: 177.731	Volume: 275.25
Hydrophobic surface: 351.715	Hydrophilic surface: 127.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.