MMsINC Database Search


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MMsINC code: MMs01010460

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C23H23N3O2S/c1-16(2)18-11-10-17(3)22(14-18)29(27,28)25-20-8-6-7-19(13-20)21-15-26-12-5-4-9-23(26)24-21/h4-16,25H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7546 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -6.33757	SlogP: 5.28022	Reactive groups: 0

Topological Properties
Globularity: 0.198304	Sterimol/B1: 2.55816	Sterimol/B2: 3.37891	Sterimol/B3: 7.87162
Sterimol/B4: 7.99521	Sterimol/L: 17.1638

Surface and Volume Properties
Accessible surface: 664.49	Positive charged surface: 369.116	Negative charged surface: 295.374	Volume: 386.375
Hydrophobic surface: 523.672	Hydrophilic surface: 140.818

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: 1

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Ions/Tautomers related molecules: no related molecules available.