MMsINC Database Search


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MMsINC code: MMs01229802

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(N2S(=O)CC(C)=C(C2)C)cc1

InChI:

InChI=1/C12H16N2O3S2/c1-9-7-14(18(15)8-10(9)2)11-3-5-12(6-4-11)19(13,16)17/h3-6H,7-8H2,1-2H3,(H2,13,16,17)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1317 kcal/mol

Physical Properties
Molecular Weight: 300.403 g/mol	logS: -2.36309	SlogP: 1.1541	Reactive groups: 0

Topological Properties
Globularity: 0.0671783	Sterimol/B1: 2.23086	Sterimol/B2: 3.39303	Sterimol/B3: 3.9732
Sterimol/B4: 5.97226	Sterimol/L: 15.0648

Surface and Volume Properties
Accessible surface: 492.93	Positive charged surface: 283.199	Negative charged surface: 209.732	Volume: 256.375
Hydrophobic surface: 307.498	Hydrophilic surface: 185.432

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

MMs01229803
ENAMINE-ZINC00396064