MMsINC Database Search


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MMsINC code: MMs00104270

Type: Neutral
Formula: C₁₃H₁₉NO₅S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1cc(OC)ccc1OC

InChI:

InChI=1/C13H19NO5S/c1-17-10-5-6-12(18-2)13(8-10)20(15,16)14-9-11-4-3-7-19-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6567 kcal/mol

Physical Properties
Molecular Weight: 301.363 g/mol	logS: -2.01864	SlogP: 1.1611	Reactive groups: 0

Topological Properties
Globularity: 0.135736	Sterimol/B1: 2.81329	Sterimol/B2: 4.15245	Sterimol/B3: 5.28142
Sterimol/B4: 6.2825	Sterimol/L: 15.3376

Surface and Volume Properties
Accessible surface: 518.522	Positive charged surface: 372.244	Negative charged surface: 146.278	Volume: 269.625
Hydrophobic surface: 415.066	Hydrophilic surface: 103.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.