MMsINC Database Search


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MMsINC code: MMs02814049

Type: Neutral
Formula: C₁₅H₂₂N₂S

SMILES:

S1CCN=C1Nc1ccc(cc1)CCCCCC

InChI:

InChI=1/C15H22N2S/c1-2-3-4-5-6-13-7-9-14(10-8-13)17-15-16-11-12-18-15/h7-10H,2-6,11-12H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4752 kcal/mol

Physical Properties
Molecular Weight: 262.421 g/mol	logS: -5.92844	SlogP: 4.32407	Reactive groups: 0

Topological Properties
Globularity: 0.0381491	Sterimol/B1: 2.19779	Sterimol/B2: 3.48452	Sterimol/B3: 4.51246
Sterimol/B4: 5.0075	Sterimol/L: 19.0515

Surface and Volume Properties
Accessible surface: 553.769	Positive charged surface: 405.074	Negative charged surface: 148.694	Volume: 275.25
Hydrophobic surface: 450.031	Hydrophilic surface: 103.738

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.