MMsINC Database Search


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MMsINC code: MMs00444444

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)NC1CCCCCC1

InChI:

InChI=1/C18H28N2O3S2/c1-14-8-10-20(11-9-14)25(22,23)16-12-17(24-13-16)18(21)19-15-6-4-2-3-5-7-15/h12-15H,2-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8019 kcal/mol

Physical Properties
Molecular Weight: 384.565 g/mol	logS: -4.50697	SlogP: 3.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0531972	Sterimol/B1: 2.6132	Sterimol/B2: 3.51889	Sterimol/B3: 5.04238
Sterimol/B4: 6.4026	Sterimol/L: 19.276

Surface and Volume Properties
Accessible surface: 633.438	Positive charged surface: 411.012	Negative charged surface: 222.426	Volume: 357.75
Hydrophobic surface: 522.473	Hydrophilic surface: 110.965

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