MMsINC Database Search


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MMsINC code: MMs00107572

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)N1CC(CCC1)C

InChI:

InChI=1/C13H18N2S/c1-11-6-5-9-15(10-11)13(16)14-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1457 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -3.7317	SlogP: 3.1153	Reactive groups: 0

Topological Properties
Globularity: 0.139545	Sterimol/B1: 3.18201	Sterimol/B2: 3.20975	Sterimol/B3: 4.98069
Sterimol/B4: 5.11087	Sterimol/L: 13.6161

Surface and Volume Properties
Accessible surface: 455.621	Positive charged surface: 286.631	Negative charged surface: 168.99	Volume: 241.25
Hydrophobic surface: 355.625	Hydrophilic surface: 99.996

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.