MMsINC Database Search


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MMsINC code: MMs02141273

Type: Neutral
Formula: C₁₀H₁₃N₃O₂S

SMILES:

S(=O)(=O)(\C(=C/c1n(N(C)C)ccc1)\C#N)C

InChI:

InChI=1/C10H13N3O2S/c1-12(2)13-6-4-5-9(13)7-10(8-11)16(3,14)15/h4-7H,1-3H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.985 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -0.68137	SlogP: 0.594784	Reactive groups: 0

Topological Properties
Globularity: 0.362055	Sterimol/B1: 2.4739	Sterimol/B2: 2.93874	Sterimol/B3: 4.87503
Sterimol/B4: 6.85103	Sterimol/L: 10.5312

Surface and Volume Properties
Accessible surface: 417.11	Positive charged surface: 253.226	Negative charged surface: 163.884	Volume: 219.5
Hydrophobic surface: 290.355	Hydrophilic surface: 126.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.