MMsINC Database Search


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MMsINC code: MMs01842995

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S(\C(=N\C#N)\NCC=C)CCc1ccccc1

InChI:

InChI=1/C13H15N3S/c1-2-9-15-13(16-11-14)17-10-8-12-6-4-3-5-7-12/h2-7H,1,8-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.908 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -3.66465	SlogP: 2.57495	Reactive groups: 0

Topological Properties
Globularity: 0.0921293	Sterimol/B1: 2.52504	Sterimol/B2: 3.3674	Sterimol/B3: 3.98654
Sterimol/B4: 9.47314	Sterimol/L: 12.808

Surface and Volume Properties
Accessible surface: 511.632	Positive charged surface: 290.347	Negative charged surface: 221.284	Volume: 252
Hydrophobic surface: 324.613	Hydrophilic surface: 187.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.