MMsINC Database Search


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MMsINC code: MMs01629382

Type: Neutral
Formula: C₉H₁₁N₃O₂S₂

SMILES:

S(CC#N)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C9H11N3O2S2/c1-12(2)16(13,14)8-3-4-9(11-7-8)15-6-5-10/h3-4,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4782 kcal/mol

Physical Properties
Molecular Weight: 257.338 g/mol	logS: -1.75033	SlogP: 0.947584	Reactive groups: 0

Topological Properties
Globularity: 0.0792918	Sterimol/B1: 2.03314	Sterimol/B2: 3.00342	Sterimol/B3: 4.38276
Sterimol/B4: 6.07585	Sterimol/L: 15.1202

Surface and Volume Properties
Accessible surface: 450.532	Positive charged surface: 278.34	Negative charged surface: 172.192	Volume: 221.375
Hydrophobic surface: 260.255	Hydrophilic surface: 190.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.