MMsINC Database Search


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MMsINC code: MMs02170164

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(Nc1ccc(cc1)C1CCCCC1)NCCO

InChI:

InChI=1/C15H22N2OS/c18-11-10-16-15(19)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7388 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -5.39027	SlogP: 3.013	Reactive groups: 0

Topological Properties
Globularity: 0.0453277	Sterimol/B1: 2.28827	Sterimol/B2: 3.34623	Sterimol/B3: 4.22739
Sterimol/B4: 4.2681	Sterimol/L: 17.8847

Surface and Volume Properties
Accessible surface: 539.615	Positive charged surface: 388.155	Negative charged surface: 151.46	Volume: 281
Hydrophobic surface: 400.148	Hydrophilic surface: 139.467

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.