MMsINC Database Search


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MMsINC code: MMs02170672

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1C(C)C)NCCO

InChI:

InChI=1/C12H18N2OS/c1-9(2)10-5-3-4-6-11(10)14-12(16)13-7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9874 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.6332	SlogP: 2.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0789384	Sterimol/B1: 2.46938	Sterimol/B2: 2.57021	Sterimol/B3: 4.67293
Sterimol/B4: 7.42477	Sterimol/L: 13.2208

Surface and Volume Properties
Accessible surface: 475.506	Positive charged surface: 318.369	Negative charged surface: 157.137	Volume: 240.75
Hydrophobic surface: 309.613	Hydrophilic surface: 165.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.