MMsINC Database Search


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MMsINC code: MMs02711154

Type: Neutral
Formula: C₂₁H₁₆N₄OS

SMILES:

S1c2c(N(Cc3ccc(-n4c5c(nc4C)cncc5)cc3)C1=O)cccc2

InChI:

InChI=1/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3425 kcal/mol

Physical Properties
Molecular Weight: 372.452 g/mol	logS: -4.75109	SlogP: 5.22762	Reactive groups: 0

Topological Properties
Globularity: 0.1005	Sterimol/B1: 2.1993	Sterimol/B2: 3.26251	Sterimol/B3: 5.50772
Sterimol/B4: 8.17865	Sterimol/L: 15.4384

Surface and Volume Properties
Accessible surface: 599.483	Positive charged surface: 350.057	Negative charged surface: 249.426	Volume: 346.125
Hydrophobic surface: 461.626	Hydrophilic surface: 137.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.