MMsINC Database Search


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MMsINC code: MMs01418781

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(C(C#N)C)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C12H13N3OS/c1-3-16-9-4-5-10-11(6-9)15-12(14-10)17-8(2)7-13/h4-6,8H,3H2,1-2H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6671 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -4.50989	SlogP: 2.96578	Reactive groups: 0

Topological Properties
Globularity: 0.0237494	Sterimol/B1: 2.88819	Sterimol/B2: 3.08412	Sterimol/B3: 3.7842
Sterimol/B4: 4.10333	Sterimol/L: 17.3356

Surface and Volume Properties
Accessible surface: 482.004	Positive charged surface: 284.676	Negative charged surface: 197.328	Volume: 234.75
Hydrophobic surface: 277.808	Hydrophilic surface: 204.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.