MMsINC Database Search


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MMsINC code: MMs01898062

Type: Neutral
Formula: C₂₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H17N3O2S/c27-29(28,21-13-10-17-5-1-2-6-19(17)15-21)25-20-11-8-18(9-12-20)22-16-26-14-4-3-7-23(26)24-22/h1-16,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4537 kcal/mol

Physical Properties
Molecular Weight: 399.474 g/mol	logS: -6.55062	SlogP: 5.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0843119	Sterimol/B1: 2.51948	Sterimol/B2: 3.50264	Sterimol/B3: 3.95527
Sterimol/B4: 9.22394	Sterimol/L: 16.6605

Surface and Volume Properties
Accessible surface: 647.09	Positive charged surface: 325.147	Negative charged surface: 314.461	Volume: 365.875
Hydrophobic surface: 535.855	Hydrophilic surface: 111.235

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

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Ions/Tautomers related molecules: no related molecules available.