MMsINC Database Search


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MMsINC code: MMs00884872

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCCOc1ccccc1

InChI:

InChI=1/C18H20N2OS/c1-2-8-15(9-3-1)21-12-6-7-13-22-14-18-19-16-10-4-5-11-17(16)20-18/h1-5,8-11H,6-7,12-14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8937 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.8501	SlogP: 4.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0251845	Sterimol/B1: 3.24316	Sterimol/B2: 3.81265	Sterimol/B3: 4.09495
Sterimol/B4: 4.84897	Sterimol/L: 21.4587

Surface and Volume Properties
Accessible surface: 629.688	Positive charged surface: 387.351	Negative charged surface: 242.337	Volume: 314.125
Hydrophobic surface: 537.411	Hydrophilic surface: 92.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.