MMsINC Database Search


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MMsINC code: MMs01678141

Type: Neutral
Formula: C₂₃H₁₇N₃O₃S

SMILES:

s1c2ncccc2c(O)c1C1=Nc2c(cccc2)C(=O)N1c1ccc(OCC)cc1

InChI:

InChI=1/C23H17N3O3S/c1-2-29-15-11-9-14(10-12-15)26-21(25-18-8-4-3-6-16(18)23(26)28)20-19(27)17-7-5-13-24-22(17)30-20/h3-13,27H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.845 kcal/mol

Physical Properties
Molecular Weight: 415.473 g/mol	logS: -6.85257	SlogP: 5.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0480027	Sterimol/B1: 2.99837	Sterimol/B2: 3.09184	Sterimol/B3: 4.33527
Sterimol/B4: 10.5484	Sterimol/L: 17.1966

Surface and Volume Properties
Accessible surface: 651.412	Positive charged surface: 408.173	Negative charged surface: 237.867	Volume: 370.25
Hydrophobic surface: 519.925	Hydrophilic surface: 131.487

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

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Ions/Tautomers related molecules: no related molecules available.