MMsINC Database Search


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MMsINC code: MMs01604991

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(CC(=O)NC1(CCCC1)C#N)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H20N4OS/c1-22-15(14-7-3-2-4-8-14)11-20-17(22)24-12-16(23)21-18(13-19)9-5-6-10-18/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2447 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.40729	SlogP: 3.49098	Reactive groups: 0

Topological Properties
Globularity: 0.0309588	Sterimol/B1: 2.03003	Sterimol/B2: 3.98322	Sterimol/B3: 4.53619
Sterimol/B4: 6.09625	Sterimol/L: 19.765

Surface and Volume Properties
Accessible surface: 607.483	Positive charged surface: 386.234	Negative charged surface: 221.249	Volume: 329.75
Hydrophobic surface: 466.645	Hydrophilic surface: 140.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.