MMsINC Database Search


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MMsINC code: MMs02056698

Type: Neutral
Formula: C₁₄H₂₁NO₅S₂

SMILES:

S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1ccc(OCC)cc1

InChI:

InChI=1/C14H21NO5S2/c1-3-15(12-9-10-21(16,17)11-12)22(18,19)14-7-5-13(6-8-14)20-4-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0012 kcal/mol

Physical Properties
Molecular Weight: 347.456 g/mol	logS: -2.46502	SlogP: 1.283	Reactive groups: 0

Topological Properties
Globularity: 0.11927	Sterimol/B1: 2.19505	Sterimol/B2: 2.73122	Sterimol/B3: 6.16525
Sterimol/B4: 6.28252	Sterimol/L: 16.5907

Surface and Volume Properties
Accessible surface: 546.574	Positive charged surface: 308.166	Negative charged surface: 238.407	Volume: 302
Hydrophobic surface: 366.333	Hydrophilic surface: 180.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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.