MMsINC Database Search


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MMsINC code: MMs03852578

Type: Neutral
Formula: C₁₄H₂₀N₂OS

SMILES:

S=C(Nc1ccccc1CO)NC1CCCCC1

InChI:

InChI=1/C14H20N2OS/c17-10-11-6-4-5-9-13(11)16-14(18)15-12-7-2-1-3-8-12/h4-6,9,12,17H,1-3,7-8,10H2,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2884 kcal/mol

Physical Properties
Molecular Weight: 264.393 g/mol	logS: -3.88699	SlogP: 3.0644	Reactive groups: 0

Topological Properties
Globularity: 0.041294	Sterimol/B1: 2.89227	Sterimol/B2: 3.31464	Sterimol/B3: 3.59014
Sterimol/B4: 6.32884	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 504.55	Positive charged surface: 346.095	Negative charged surface: 158.455	Volume: 263.5
Hydrophobic surface: 377.53	Hydrophilic surface: 127.02

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