MMsINC Database Search


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MMsINC code: MMs02423304

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S₂

SMILES:

S(=O)(=O)(N=S(CCCC)CCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H26N2O3S2/c1-4-6-12-22(13-7-5-2)18-23(20,21)16-10-8-15(9-11-16)17-14(3)19/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1041 kcal/mol

Physical Properties
Molecular Weight: 358.527 g/mol	logS: -4.80116	SlogP: 3.8409	Reactive groups: 0

Topological Properties
Globularity: 0.0752675	Sterimol/B1: 2.40398	Sterimol/B2: 2.53263	Sterimol/B3: 5.89522
Sterimol/B4: 8.16769	Sterimol/L: 18.9307

Surface and Volume Properties
Accessible surface: 641.858	Positive charged surface: 404.162	Negative charged surface: 237.696	Volume: 341.5
Hydrophobic surface: 477.054	Hydrophilic surface: 164.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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.