MMsINC Database Search


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MMsINC code: MMs01252230

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1CC(N=C1Nc1ccccc1)CC

InChI:

InChI=1/C11H14N2S/c1-2-9-8-14-11(12-9)13-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6908 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.4074	SlogP: 2.9799	Reactive groups: 0

Topological Properties
Globularity: 0.0432977	Sterimol/B1: 2.58198	Sterimol/B2: 2.77576	Sterimol/B3: 3.11174
Sterimol/B4: 5.39851	Sterimol/L: 13.6598

Surface and Volume Properties
Accessible surface: 425.027	Positive charged surface: 279.103	Negative charged surface: 145.923	Volume: 206.25
Hydrophobic surface: 335.071	Hydrophilic surface: 89.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.