MMsINC Database Search


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MMsINC code: MMs02165010

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1c2c(ncnc2Nc2cc(OC)ccc2)cc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23N3OS/c1-23(2,3)16-10-8-15(9-11-16)20-13-19-21(28-20)22(25-14-24-19)26-17-6-5-7-18(12-17)27-4/h5-14H,1-4H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.286 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -8.15369	SlogP: 6.408	Reactive groups: 0

Topological Properties
Globularity: 0.0205127	Sterimol/B1: 2.45485	Sterimol/B2: 3.28571	Sterimol/B3: 4.75087
Sterimol/B4: 6.28569	Sterimol/L: 21.1204

Surface and Volume Properties
Accessible surface: 674.855	Positive charged surface: 432.309	Negative charged surface: 242.546	Volume: 382.375
Hydrophobic surface: 537.127	Hydrophilic surface: 137.728

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.