MMsINC Database Search


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MMsINC code: MMs01464019

Type: Neutral
Formula: C₁₆H₂₃NO₆S₂

SMILES:

S(=O)(=O)(N(CC(C)C)C1CCS(=O)(=O)C1)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H23NO6S2/c1-12(2)10-17(13-5-8-24(18,19)11-13)25(20,21)14-3-4-15-16(9-14)23-7-6-22-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1414 kcal/mol

Physical Properties
Molecular Weight: 389.493 g/mol	logS: -2.74057	SlogP: 1.2916	Reactive groups: 0

Topological Properties
Globularity: 0.132903	Sterimol/B1: 2.18242	Sterimol/B2: 3.20112	Sterimol/B3: 5.87033
Sterimol/B4: 9.01859	Sterimol/L: 14.9006

Surface and Volume Properties
Accessible surface: 578.649	Positive charged surface: 355.565	Negative charged surface: 223.083	Volume: 332.125
Hydrophobic surface: 405.229	Hydrophilic surface: 173.42

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