MMsINC Database Search


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MMsINC code: MMs02293377

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

S1C(C)C(C)=C(S(=O)(=O)c2ccccc2)C1=N

InChI:

InChI=1/C12H13NO2S2/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-7,9,13H,1-2H3/b13-12+/t9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.104 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -4.16989	SlogP: 2.84687	Reactive groups: 0

Topological Properties
Globularity: 0.129393	Sterimol/B1: 2.56259	Sterimol/B2: 3.69301	Sterimol/B3: 4.06723
Sterimol/B4: 6.78214	Sterimol/L: 12.6809

Surface and Volume Properties
Accessible surface: 437.803	Positive charged surface: 206.417	Negative charged surface: 231.386	Volume: 235.125
Hydrophobic surface: 275.789	Hydrophilic surface: 162.014

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

MMs02293379
NCID-ZINC01654691