MMsINC Database Search


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MMsINC code: MMs00060733

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S\1CCCCN/C/1=N\c1c(cccc1C)C

InChI:

InChI=1/C13H18N2S/c1-10-6-5-7-11(2)12(10)15-13-14-8-3-4-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.924 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -3.6029	SlogP: 3.40754	Reactive groups: 0

Topological Properties
Globularity: 0.163358	Sterimol/B1: 2.44068	Sterimol/B2: 3.12456	Sterimol/B3: 4.58821
Sterimol/B4: 6.90711	Sterimol/L: 12.3506

Surface and Volume Properties
Accessible surface: 444.154	Positive charged surface: 287.24	Negative charged surface: 156.915	Volume: 240.375
Hydrophobic surface: 381.747	Hydrophilic surface: 62.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.