MMsINC Database Search


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MMsINC code: MMs01805958

Type: Neutral
Formula: C₂₀H₂₄N₂S

SMILES:

S(C)c1nc(nc-2c1C1(CCCCC1)Cc1c-2cccc1)CC

InChI:

InChI=1/C20H24N2S/c1-3-16-21-18-15-10-6-5-9-14(15)13-20(11-7-4-8-12-20)17(18)19(22-16)23-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.98 kcal/mol

Physical Properties
Molecular Weight: 324.492 g/mol	logS: -7.21605	SlogP: 5.18584	Reactive groups: 0

Topological Properties
Globularity: 0.110257	Sterimol/B1: 2.75857	Sterimol/B2: 4.32519	Sterimol/B3: 6.14762
Sterimol/B4: 7.11901	Sterimol/L: 13.6067

Surface and Volume Properties
Accessible surface: 551.735	Positive charged surface: 373.632	Negative charged surface: 175.665	Volume: 326.125
Hydrophobic surface: 491.714	Hydrophilic surface: 60.021

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.