MMsINC Database Search


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MMsINC code: MMs00216689

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2cc(ccc2nc1NC(=O)C1CCCCC1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H20N4OS/c26-20(13-6-2-1-3-7-13)25-21-24-17-11-10-14(12-18(17)27-21)19-22-15-8-4-5-9-16(15)23-19/h4-5,8-13H,1-3,6-7H2,(H,22,23)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5717 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -7.8337	SlogP: 5.3584	Reactive groups: 0

Topological Properties
Globularity: 0.0104801	Sterimol/B1: 2.90312	Sterimol/B2: 3.14927	Sterimol/B3: 3.81519
Sterimol/B4: 4.4609	Sterimol/L: 22.1011

Surface and Volume Properties
Accessible surface: 652.329	Positive charged surface: 397.927	Negative charged surface: 254.403	Volume: 352.625
Hydrophobic surface: 552.548	Hydrophilic surface: 99.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.