MMsINC Database Search


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MMsINC code: MMs03171186

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCN(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H18N2O2S/c1-16(2)10-9-15-19(17,18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,15H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9889 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -2.99863	SlogP: 1.6797	Reactive groups: 0

Topological Properties
Globularity: 0.102479	Sterimol/B1: 3.28449	Sterimol/B2: 3.61292	Sterimol/B3: 4.62443
Sterimol/B4: 6.97247	Sterimol/L: 14.5546

Surface and Volume Properties
Accessible surface: 516.691	Positive charged surface: 325.868	Negative charged surface: 179.722	Volume: 264.75
Hydrophobic surface: 432.89	Hydrophilic surface: 83.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03171187
PUBCHEM-ZINC04784967