MMsINC Database Search


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MMsINC code: MMs00932489

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCNCC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H18N2O4S/c1-17-11-4-3-10(9-12(11)18-2)19(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2052 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -1.31498	SlogP: 0.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0874217	Sterimol/B1: 2.21961	Sterimol/B2: 2.58983	Sterimol/B3: 4.89419
Sterimol/B4: 7.30025	Sterimol/L: 13.9975

Surface and Volume Properties
Accessible surface: 497.082	Positive charged surface: 386.638	Negative charged surface: 110.445	Volume: 256.25
Hydrophobic surface: 396.99	Hydrophilic surface: 100.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00932490
CHEMDIV-ZINC04205133