MMsINC Database Search


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MMsINC code: MMs01343461

Type: Neutral
Formula: C₁₄H₂₂N₂S

SMILES:

S=C(N(C(C)C)c1ccccc1)NCCCC

InChI:

InChI=1/C14H22N2S/c1-4-5-11-15-14(17)16(12(2)3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8227 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -4.4744	SlogP: 3.576	Reactive groups: 0

Topological Properties
Globularity: 0.0941371	Sterimol/B1: 3.69159	Sterimol/B2: 3.90185	Sterimol/B3: 4.66536
Sterimol/B4: 4.85299	Sterimol/L: 15.8746

Surface and Volume Properties
Accessible surface: 516.075	Positive charged surface: 338.168	Negative charged surface: 177.907	Volume: 269.875
Hydrophobic surface: 401.32	Hydrophilic surface: 114.755

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.