MMsINC Database Search


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MMsINC code: MMs00397663

Type: Neutral
Formula: C₁₄H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)CC)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H20N2O6S2/c1-2-23(17,18)15-5-7-16(8-6-15)24(19,20)12-3-4-13-14(11-12)22-10-9-21-13/h3-4,11H,2,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3662 kcal/mol

Physical Properties
Molecular Weight: 376.454 g/mol	logS: -1.90813	SlogP: 0.1138	Reactive groups: 0

Topological Properties
Globularity: 0.0617387	Sterimol/B1: 3.13107	Sterimol/B2: 3.33433	Sterimol/B3: 5.29335
Sterimol/B4: 5.35303	Sterimol/L: 18.3462

Surface and Volume Properties
Accessible surface: 579.479	Positive charged surface: 384.427	Negative charged surface: 195.052	Volume: 311.25
Hydrophobic surface: 428.316	Hydrophilic surface: 151.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.