MMsINC Database Search


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MMsINC code: MMs01709541

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S(Cc1ccc(cc1)C(C)C)C(N)=N

InChI:

InChI=1/C11H16N2S/c1-8(2)10-5-3-9(4-6-10)7-14-11(12)13/h3-6,8H,7H2,1-2H3,(H3,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.10103 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -4.38996	SlogP: 3.20307	Reactive groups: 0

Topological Properties
Globularity: 0.078387	Sterimol/B1: 2.54494	Sterimol/B2: 2.70154	Sterimol/B3: 4.10982
Sterimol/B4: 4.2661	Sterimol/L: 14.7846

Surface and Volume Properties
Accessible surface: 452.508	Positive charged surface: 293.501	Negative charged surface: 159.008	Volume: 214.875
Hydrophobic surface: 251.832	Hydrophilic surface: 200.676

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