MMsINC Database Search


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MMsINC code: MMs01370803

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)N

InChI:

InChI=1/C11H16N2S/c1-3-8(2)9-4-6-10(7-5-9)13-11(12)14/h4-8H,3H2,1-2H3,(H3,12,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9381 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -4.58883	SlogP: 2.8556	Reactive groups: 0

Topological Properties
Globularity: 0.078477	Sterimol/B1: 2.51647	Sterimol/B2: 3.7622	Sterimol/B3: 4.07965
Sterimol/B4: 4.49783	Sterimol/L: 14.0261

Surface and Volume Properties
Accessible surface: 434.128	Positive charged surface: 270.629	Negative charged surface: 163.499	Volume: 213.25
Hydrophobic surface: 242.162	Hydrophilic surface: 191.966

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