MMsINC Database Search


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MMsINC code: MMs01062586

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(Cc1cc(ccc1OC)C(=O)C)c1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O3S/c1-15(27)16-9-10-21(28-2)17(12-16)14-30-23-25-20-8-4-3-7-19(20)22(26-23)24-13-18-6-5-11-29-18/h3-12H,13-14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.776 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -7.5153	SlogP: 5.8712	Reactive groups: 0

Topological Properties
Globularity: 0.106677	Sterimol/B1: 2.95942	Sterimol/B2: 3.50158	Sterimol/B3: 8.01517
Sterimol/B4: 8.73527	Sterimol/L: 19.5462

Surface and Volume Properties
Accessible surface: 731.688	Positive charged surface: 427.608	Negative charged surface: 298.544	Volume: 395.625
Hydrophobic surface: 589.981	Hydrophilic surface: 141.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.