MMsINC Database Search


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MMsINC code: MMs01629514

Type: Neutral
Formula: C₁₀H₁₃N₃O₂S₂

SMILES:

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

InChI:

InChI=1/C10H13N3O2S2/c1-8(6-11)16-10-5-4-9(7-12-10)17(14,15)13(2)3/h4-5,7-8H,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6366 kcal/mol

Physical Properties
Molecular Weight: 271.365 g/mol	logS: -2.07754	SlogP: 1.33608	Reactive groups: 0

Topological Properties
Globularity: 0.0836629	Sterimol/B1: 2.54354	Sterimol/B2: 2.87602	Sterimol/B3: 4.73525
Sterimol/B4: 5.81698	Sterimol/L: 15.2276

Surface and Volume Properties
Accessible surface: 474.519	Positive charged surface: 287.614	Negative charged surface: 186.906	Volume: 237.625
Hydrophobic surface: 282.275	Hydrophilic surface: 192.244

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