MMsINC Database Search


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MMsINC code: MMs00080036

Type: Neutral
Formula: C₁₅H₂₂N₂S

SMILES:

S=C(NC1CCCCC1)NCCc1ccccc1

InChI:

InChI=1/C15H22N2S/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7886 kcal/mol

Physical Properties
Molecular Weight: 262.421 g/mol	logS: -4.12148	SlogP: 3.02587	Reactive groups: 1

Topological Properties
Globularity: 0.0439245	Sterimol/B1: 3.11061	Sterimol/B2: 3.48562	Sterimol/B3: 4.1482
Sterimol/B4: 4.26607	Sterimol/L: 17.4226

Surface and Volume Properties
Accessible surface: 532.186	Positive charged surface: 353.283	Negative charged surface: 178.903	Volume: 277
Hydrophobic surface: 445.12	Hydrophilic surface: 87.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.