MMsINC Database Search


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MMsINC code: MMs00189523

Type: Neutral
Formula: C₂₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(\N=C\1/C=C(n2c3c(nc2)cccc3)C(=O)c2c/1cccc2)c1ccc(c
c1)C

InChI:

InChI=1/C24H17N3O3S/c1-16-10-12-17(13-11-16)31(29,30)26-21-14-23(24(28)19-7-3-2-6-18(19)21)27-15-25-20-8-4-5-9-22(20)27/h2-15H,1H3/b26-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.032 kcal/mol

Physical Properties
Molecular Weight: 427.484 g/mol	logS: -7.4386	SlogP: 4.26012	Reactive groups: 1

Topological Properties
Globularity: 0.0770237	Sterimol/B1: 3.72181	Sterimol/B2: 4.23736	Sterimol/B3: 4.82328
Sterimol/B4: 9.13307	Sterimol/L: 17.2337

Surface and Volume Properties
Accessible surface: 681.829	Positive charged surface: 353.925	Negative charged surface: 327.904	Volume: 385.5
Hydrophobic surface: 571.878	Hydrophilic surface: 109.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.