MMsINC Database Search


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MMsINC code: MMs01256511

Type: Neutral
Formula: C₂₀H₁₆N₄O₃S

SMILES:

S(C1=Nc2c(cccc2)C(=O)N1c1cc(OC)c(OC)cc1)c1ncccn1

InChI:

InChI=1/C20H16N4O3S/c1-26-16-9-8-13(12-17(16)27-2)24-18(25)14-6-3-4-7-15(14)23-20(24)28-19-21-10-5-11-22-19/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.821 kcal/mol

Physical Properties
Molecular Weight: 392.439 g/mol	logS: -6.38638	SlogP: 3.934	Reactive groups: 0

Topological Properties
Globularity: 0.156486	Sterimol/B1: 2.29983	Sterimol/B2: 6.54721	Sterimol/B3: 7.10068
Sterimol/B4: 7.24459	Sterimol/L: 15.5999

Surface and Volume Properties
Accessible surface: 629.521	Positive charged surface: 435.946	Negative charged surface: 193.575	Volume: 353
Hydrophobic surface: 518.032	Hydrophilic surface: 111.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.