MMsINC Database Search


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MMsINC code: MMs01589817

Type: Neutral
Formula: C₁₂H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(COC)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H17NO5S/c1-9(8-16-2)13-19(14,15)10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2408 kcal/mol

Physical Properties
Molecular Weight: 287.336 g/mol	logS: -1.94231	SlogP: 0.771	Reactive groups: 0

Topological Properties
Globularity: 0.0899176	Sterimol/B1: 2.92251	Sterimol/B2: 2.92561	Sterimol/B3: 4.90391
Sterimol/B4: 6.1632	Sterimol/L: 14.9846

Surface and Volume Properties
Accessible surface: 493.375	Positive charged surface: 356.018	Negative charged surface: 137.357	Volume: 252.375
Hydrophobic surface: 375.331	Hydrophilic surface: 118.044

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.