MMsINC Database Search


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MMsINC code: MMs01593289

Type: Neutral
Formula: C₁₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCN(C)C)c1cc(OC)ccc1OC

InChI:

InChI=1/C12H20N2O4S/c1-14(2)8-7-13-19(15,16)12-9-10(17-3)5-6-11(12)18-4/h5-6,9,13H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1571 kcal/mol

Physical Properties
Molecular Weight: 288.368 g/mol	logS: -1.22151	SlogP: 0.5437	Reactive groups: 0

Topological Properties
Globularity: 0.0968387	Sterimol/B1: 3.6671	Sterimol/B2: 4.00232	Sterimol/B3: 4.54955
Sterimol/B4: 5.81426	Sterimol/L: 15.3838

Surface and Volume Properties
Accessible surface: 502.398	Positive charged surface: 385.626	Negative charged surface: 116.772	Volume: 268.125
Hydrophobic surface: 405.741	Hydrophilic surface: 96.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01593290
ENAMINE-ZINC05156587