MMsINC Database Search


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MMsINC code: MMs00042703

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(Nc1c(cccc1CC)CC)N

InChI:

InChI=1/C11H16N2S/c1-3-8-6-5-7-9(4-2)10(8)13-11(12)14/h5-7H,3-4H2,1-2H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5314 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -3.92063	SlogP: 2.46684	Reactive groups: 0

Topological Properties
Globularity: 0.148377	Sterimol/B1: 2.12255	Sterimol/B2: 4.79664	Sterimol/B3: 5.31072
Sterimol/B4: 5.98063	Sterimol/L: 11.4502

Surface and Volume Properties
Accessible surface: 418.085	Positive charged surface: 257.695	Negative charged surface: 160.39	Volume: 212.125
Hydrophobic surface: 253.737	Hydrophilic surface: 164.348

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.