MMsINC Database Search


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MMsINC code: MMs02140236

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S(Cc1cc(C)c(cc1)C)C=1NCCCN=1

InChI:

InChI=1/C13H18N2S/c1-10-4-5-12(8-11(10)2)9-16-13-14-6-3-7-15-13/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1839 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -3.97207	SlogP: 3.15234	Reactive groups: 0

Topological Properties
Globularity: 0.0552266	Sterimol/B1: 3.4145	Sterimol/B2: 3.49514	Sterimol/B3: 3.9083
Sterimol/B4: 4.90594	Sterimol/L: 15.3234

Surface and Volume Properties
Accessible surface: 490.847	Positive charged surface: 345.221	Negative charged surface: 145.626	Volume: 240.5
Hydrophobic surface: 404.677	Hydrophilic surface: 86.17

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.