MMsINC Database Search


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MMsINC code: MMs01888959

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S₂

SMILES:

S(=O)(=O)(C(C)c1ccccc1)CCSC(N)=N

InChI:

InChI=1/C11H16N2O2S2/c1-9(10-5-3-2-4-6-10)17(14,15)8-7-16-11(12)13/h2-6,9H,7-8H2,1H3,(H3,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7713 kcal/mol

Physical Properties
Molecular Weight: 272.393 g/mol	logS: -3.32398	SlogP: 1.88457	Reactive groups: 0

Topological Properties
Globularity: 0.0672428	Sterimol/B1: 1.307	Sterimol/B2: 3.39185	Sterimol/B3: 3.57077
Sterimol/B4: 6.29496	Sterimol/L: 16.3331

Surface and Volume Properties
Accessible surface: 488.511	Positive charged surface: 277.235	Negative charged surface: 211.276	Volume: 245.875
Hydrophobic surface: 267.371	Hydrophilic surface: 221.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.