MMsINC Database Search


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MMsINC code: MMs01029705

Type: Neutral
Formula: C₁₆H₂₄N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCC(C)C)CC

InChI:

InChI=1/C16H24N2OS/c1-4-18-9-10-20-15-6-5-13(11-14(15)18)16(19)17-8-7-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.362 kcal/mol

Physical Properties
Molecular Weight: 292.447 g/mol	logS: -4.51529	SlogP: 3.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0313073	Sterimol/B1: 2.22181	Sterimol/B2: 2.5572	Sterimol/B3: 3.91236
Sterimol/B4: 6.96808	Sterimol/L: 17.4244

Surface and Volume Properties
Accessible surface: 558.46	Positive charged surface: 385.525	Negative charged surface: 172.935	Volume: 297.75
Hydrophobic surface: 393.792	Hydrophilic surface: 164.668

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