MMsINC Database Search


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MMsINC code: MMs03888138

Type: Tautomer
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

S1C2C(CCN(C2)C(C)C)=C(S(=O)(=O)c2ccccc2)C1=N

InChI:

InChI=1/C16H20N2O2S2/c1-11(2)18-9-8-13-14(10-18)21-16(17)15(13)22(19,20)12-6-4-3-5-7-12/h3-7,11,14,17H,8-10H2,1-2H3/b17-16-/t14-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1889 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -4.41839	SlogP: 2.92117	Reactive groups: 0

Topological Properties
Globularity: 0.114584	Sterimol/B1: 3.10229	Sterimol/B2: 3.78711	Sterimol/B3: 4.03634
Sterimol/B4: 7.14846	Sterimol/L: 14.3315

Surface and Volume Properties
Accessible surface: 519.444	Positive charged surface: 297.449	Negative charged surface: 221.995	Volume: 302
Hydrophobic surface: 337.243	Hydrophilic surface: 182.201

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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Parent related molecule:

MMs03888137
PUBCHEM-ZINC06883913