MMsINC Database Search


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MMsINC code: MMs02049817

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(N2S(=O)(=O)CCCC2)cc1

InChI:

InChI=1/C16H26N2O4S2/c1-3-11-17(12-4-2)24(21,22)16-9-7-15(8-10-16)18-13-5-6-14-23(18,19)20/h7-10H,3-6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7022 kcal/mol

Physical Properties
Molecular Weight: 374.526 g/mol	logS: -2.82234	SlogP: 2.4273	Reactive groups: 0

Topological Properties
Globularity: 0.102826	Sterimol/B1: 2.05952	Sterimol/B2: 2.79213	Sterimol/B3: 5.64064
Sterimol/B4: 8.18094	Sterimol/L: 16.2615

Surface and Volume Properties
Accessible surface: 597.495	Positive charged surface: 375.575	Negative charged surface: 221.92	Volume: 340.875
Hydrophobic surface: 445.502	Hydrophilic surface: 151.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.