MMsINC Database Search


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MMsINC code: MMs00546498

Type: Neutral
Formula: C₁₃H₁₉NO₆S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H19NO6S2/c1-14(10-6-7-21(15,16)9-10)22(17,18)11-4-5-12(19-2)13(8-11)20-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0309 kcal/mol

Physical Properties
Molecular Weight: 349.428 g/mol	logS: -1.86098	SlogP: 0.5114	Reactive groups: 0

Topological Properties
Globularity: 0.113016	Sterimol/B1: 2.56888	Sterimol/B2: 3.33718	Sterimol/B3: 4.96742
Sterimol/B4: 6.93487	Sterimol/L: 14.7184

Surface and Volume Properties
Accessible surface: 541.279	Positive charged surface: 350.333	Negative charged surface: 190.946	Volume: 292.375
Hydrophobic surface: 392.557	Hydrophilic surface: 148.722

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.