MMsINC Database Search


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MMsINC code: MMs02404823

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1C(C(N(C)C1=N)C)c1ccccc1

InChI:

InChI=1/C11H14N2S/c1-8-10(14-11(12)13(8)2)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/b12-11+/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6743 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.14967	SlogP: 2.82507	Reactive groups: 0

Topological Properties
Globularity: 0.168537	Sterimol/B1: 2.38178	Sterimol/B2: 3.60135	Sterimol/B3: 4.25591
Sterimol/B4: 5.08694	Sterimol/L: 11.6725

Surface and Volume Properties
Accessible surface: 395.939	Positive charged surface: 241.509	Negative charged surface: 154.43	Volume: 204.875
Hydrophobic surface: 282.17	Hydrophilic surface: 113.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.