MMsINC Database Search


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MMsINC code: MMs01385829

Type: Neutral
Formula: C₂₂H₁₇N₃OS

SMILES:

S=C(Nc1c2c(ccc1)cncc2)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H17N3OS/c27-22(25-21-8-4-5-16-15-23-14-13-20(16)21)24-17-9-11-19(12-10-17)26-18-6-2-1-3-7-18/h1-15H,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.533 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -6.87114	SlogP: 5.836	Reactive groups: 0

Topological Properties
Globularity: 0.0480315	Sterimol/B1: 2.44803	Sterimol/B2: 3.69945	Sterimol/B3: 5.24692
Sterimol/B4: 6.20425	Sterimol/L: 19.7518

Surface and Volume Properties
Accessible surface: 627.083	Positive charged surface: 370.273	Negative charged surface: 246.839	Volume: 351.875
Hydrophobic surface: 534.454	Hydrophilic surface: 92.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.