MMsINC Database Search


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MMsINC code: MMs01242363

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C(Nc1nccc(c1)C)NCC(C)=C

InChI:

InChI=1/C11H15N3S/c1-8(2)7-13-11(15)14-10-6-9(3)4-5-12-10/h4-6H,1,7H2,2-3H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1794 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.68505	SlogP: 2.25252	Reactive groups: 0

Topological Properties
Globularity: 0.042512	Sterimol/B1: 2.44117	Sterimol/B2: 3.51773	Sterimol/B3: 3.63321
Sterimol/B4: 5.6477	Sterimol/L: 15.0593

Surface and Volume Properties
Accessible surface: 464.475	Positive charged surface: 300.845	Negative charged surface: 163.63	Volume: 222.625
Hydrophobic surface: 323.845	Hydrophilic surface: 140.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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.