MMsINC Database Search


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MMsINC code: MMs03888137

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1c2c(CCN(C2)C(C)C)c(S(=O)(=O)c2ccccc2)c1N

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/h3-7,11H,8-10,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.426 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.89798	SlogP: 3.19597	Reactive groups: 0

Topological Properties
Globularity: 0.118692	Sterimol/B1: 1.99875	Sterimol/B2: 4.02346	Sterimol/B3: 5.95107
Sterimol/B4: 6.39848	Sterimol/L: 14.8001

Surface and Volume Properties
Accessible surface: 536.066	Positive charged surface: 304.063	Negative charged surface: 232.003	Volume: 306.5
Hydrophobic surface: 400.242	Hydrophilic surface: 135.824

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

MMs03888138 PUBCHEM-ZINC06883913	MMs03888139 PUBCHEM-ZINC06883913	MMs03888141 PUBCHEM-ZINC06883913
MMs03888140 PUBCHEM-ZINC06883913	MMs03888142 PUBCHEM-ZINC06883913