MMsINC Database Search


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MMsINC code: MMs02350259

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S₂

SMILES:

S(=O)(=O)(CC(=O)NCCSC)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O3S2/c1-17-7-6-13-11(14)8-18(15,16)10-4-2-9(12)3-5-10/h2-5H,6-8,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1667 kcal/mol

Physical Properties
Molecular Weight: 288.392 g/mol	logS: -2.4109	SlogP: 0.5217	Reactive groups: 0

Topological Properties
Globularity: 0.0482192	Sterimol/B1: 2.34117	Sterimol/B2: 3.62156	Sterimol/B3: 3.62468
Sterimol/B4: 5.08165	Sterimol/L: 18.4951

Surface and Volume Properties
Accessible surface: 526.625	Positive charged surface: 314.568	Negative charged surface: 212.057	Volume: 256.75
Hydrophobic surface: 324.082	Hydrophilic surface: 202.543

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