MMsINC Database Search


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MMsINC code: MMs01654390

Type: Neutral
Formula: C₁₁H₁₅N₃O₂S₂

SMILES:

S\1CCN/C/1=N\c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C11H15N3O2S2/c1-14(2)18(15,16)10-5-3-4-9(8-10)13-11-12-6-7-17-11/h3-5,8H,6-7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5351 kcal/mol

Physical Properties
Molecular Weight: 285.392 g/mol	logS: -2.79198	SlogP: 1.2608	Reactive groups: 0

Topological Properties
Globularity: 0.107898	Sterimol/B1: 2.03551	Sterimol/B2: 3.66722	Sterimol/B3: 4.1277
Sterimol/B4: 6.9799	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 492.243	Positive charged surface: 325.856	Negative charged surface: 166.387	Volume: 250.25
Hydrophobic surface: 345.047	Hydrophilic surface: 147.196

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: no related molecules available.