MMsINC Database Search


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MMsINC code: MMs00501847

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1C)NC(CC)CO

InChI:

InChI=1/C12H18N2OS/c1-3-10(8-15)13-12(16)14-11-7-5-4-6-9(11)2/h4-7,10,15H,3,8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.853 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.13174	SlogP: 2.05232	Reactive groups: 0

Topological Properties
Globularity: 0.046148	Sterimol/B1: 2.36056	Sterimol/B2: 2.62147	Sterimol/B3: 3.76063
Sterimol/B4: 6.4829	Sterimol/L: 13.1431

Surface and Volume Properties
Accessible surface: 463.907	Positive charged surface: 308.542	Negative charged surface: 155.365	Volume: 239.5
Hydrophobic surface: 338.33	Hydrophilic surface: 125.577

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