MMsINC Database Search


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MMsINC code: MMs02005869

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(C(N)=N)c1c2c(n(c1)CCNC(=O)c1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C20H22N4OS/c1-13-9-14(2)11-15(10-13)19(25)23-7-8-24-12-18(26-20(21)22)16-5-3-4-6-17(16)24/h3-6,9-12H,7-8H2,1-2H3,(H3,21,22)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0593 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.01378	SlogP: 3.94011	Reactive groups: 0

Topological Properties
Globularity: 0.0806322	Sterimol/B1: 2.47356	Sterimol/B2: 3.08817	Sterimol/B3: 6.09258
Sterimol/B4: 6.64097	Sterimol/L: 18.2593

Surface and Volume Properties
Accessible surface: 665.441	Positive charged surface: 403.973	Negative charged surface: 258.565	Volume: 358.5
Hydrophobic surface: 502.377	Hydrophilic surface: 163.064

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.