MMsINC Database Search


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MMsINC code: MMs01472186

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C15H17N3OS/c1-3-4-9-18-14(19)12-7-5-6-8-13(12)17-15(18)20-11(2)10-16/h5-8,11H,3-4,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9056 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -4.88208	SlogP: 3.57528	Reactive groups: 0

Topological Properties
Globularity: 0.0888489	Sterimol/B1: 2.07371	Sterimol/B2: 4.25853	Sterimol/B3: 4.34533
Sterimol/B4: 8.49219	Sterimol/L: 14.4483

Surface and Volume Properties
Accessible surface: 527.251	Positive charged surface: 317.473	Negative charged surface: 209.778	Volume: 278.75
Hydrophobic surface: 357.568	Hydrophilic surface: 169.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.