MMsINC Database Search


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MMsINC code: MMs00640400

Type: Neutral
Formula: C₂₁H₁₆N₄OS

SMILES:

S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C\c1cc(n(c1C)-c1ccncc1)C

InChI:

InChI=1/C21H16N4OS/c1-13-11-15(14(2)24(13)16-7-9-22-10-8-16)12-19-20(26)25-18-6-4-3-5-17(18)23-21(25)27-19/h3-12H,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.777 kcal/mol

Physical Properties
Molecular Weight: 372.452 g/mol	logS: -5.13117	SlogP: 4.62584	Reactive groups: 0

Topological Properties
Globularity: 0.049269	Sterimol/B1: 2.43879	Sterimol/B2: 2.63789	Sterimol/B3: 5.12983
Sterimol/B4: 7.52429	Sterimol/L: 17.9598

Surface and Volume Properties
Accessible surface: 613.983	Positive charged surface: 356.194	Negative charged surface: 257.789	Volume: 344.625
Hydrophobic surface: 527.823	Hydrophilic surface: 86.16

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.