MMsINC Database Search


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MMsINC code: MMs00607225

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1ccccc1C)NC(CC)C

InChI:

InChI=1/C12H18N2S/c1-4-10(3)13-12(15)14-11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1889 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -3.66149	SlogP: 3.07992	Reactive groups: 0

Topological Properties
Globularity: 0.0526504	Sterimol/B1: 2.67909	Sterimol/B2: 2.8763	Sterimol/B3: 3.68662
Sterimol/B4: 6.08185	Sterimol/L: 13.3873

Surface and Volume Properties
Accessible surface: 461.686	Positive charged surface: 284.019	Negative charged surface: 177.667	Volume: 235.5
Hydrophobic surface: 350.761	Hydrophilic surface: 110.925

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.