MMsINC Database Search


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MMsINC code: MMs00444656

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)NC1CCCC1

InChI:

InChI=1/C16H24N2O3S2/c1-12-5-4-8-18(10-12)23(20,21)14-9-15(22-11-14)16(19)17-13-6-2-3-7-13/h9,11-13H,2-8,10H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0626 kcal/mol

Physical Properties
Molecular Weight: 356.511 g/mol	logS: -3.16308	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.0827094	Sterimol/B1: 2.22293	Sterimol/B2: 3.87535	Sterimol/B3: 4.63776
Sterimol/B4: 7.95306	Sterimol/L: 15.9142

Surface and Volume Properties
Accessible surface: 594.105	Positive charged surface: 375.871	Negative charged surface: 218.233	Volume: 325.375
Hydrophobic surface: 477.759	Hydrophilic surface: 116.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.