MMsINC Database Search


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MMsINC code: MMs02049818

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(N2S(=O)(=O)CCCC2)cc1

InChI:

InChI=1/C17H26N2O4S2/c1-2-15-7-3-4-13-19(15)25(22,23)17-10-8-16(9-11-17)18-12-5-6-14-24(18,20)21/h8-11,15H,2-7,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1997 kcal/mol

Physical Properties
Molecular Weight: 386.537 g/mol	logS: -3.04751	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.153167	Sterimol/B1: 2.34584	Sterimol/B2: 3.65901	Sterimol/B3: 5.56785
Sterimol/B4: 7.59516	Sterimol/L: 14.2776

Surface and Volume Properties
Accessible surface: 573.554	Positive charged surface: 372.308	Negative charged surface: 201.246	Volume: 341.25
Hydrophobic surface: 446.48	Hydrophilic surface: 127.074

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