MMsINC Database Search


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MMsINC code: MMs01977768

Type: Neutral
Formula: C₁₈H₂₄N₂OS

SMILES:

S(Cc1ccccc1C)C1=NCCN1C(=O)C1CCCCC1

InChI:

InChI=1/C18H24N2OS/c1-14-7-5-6-10-16(14)13-22-18-19-11-12-20(18)17(21)15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0079 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -5.43222	SlogP: 4.27312	Reactive groups: 0

Topological Properties
Globularity: 0.0950323	Sterimol/B1: 2.21214	Sterimol/B2: 4.31081	Sterimol/B3: 5.29894
Sterimol/B4: 6.07872	Sterimol/L: 16.9244

Surface and Volume Properties
Accessible surface: 584.815	Positive charged surface: 412.779	Negative charged surface: 172.037	Volume: 320.125
Hydrophobic surface: 524.512	Hydrophilic surface: 60.303

Pharmacophoric Properties
Hydrogen bond donors: 0	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.