MMsINC Database Search


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MMsINC code: MMs02040920

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C16H22N2O5S2/c1-12-4-5-13(16(19)17-14-6-9-24(20,21)11-14)10-15(12)25(22,23)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11H2,1H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5869 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -2.6192	SlogP: 0.69642	Reactive groups: 0

Topological Properties
Globularity: 0.0630628	Sterimol/B1: 2.55245	Sterimol/B2: 3.72908	Sterimol/B3: 4.74639
Sterimol/B4: 6.63423	Sterimol/L: 17.137

Surface and Volume Properties
Accessible surface: 592.259	Positive charged surface: 343.871	Negative charged surface: 248.388	Volume: 330.375
Hydrophobic surface: 423.28	Hydrophilic surface: 168.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.