MMsINC Database Search


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MMsINC code: MMs00824885

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N\C(=N/Cc1ccccc1)\c1ccc(cc1)C

InChI:

InChI=1/C23H23N3OS/c1-17-8-10-19(11-9-17)22(24-16-18-6-4-3-5-7-18)26-23(28)25-20-12-14-21(27-2)15-13-20/h3-15H,16H2,1-2H3,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.642 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -7.20533	SlogP: 5.20342	Reactive groups: 0

Topological Properties
Globularity: 0.0575953	Sterimol/B1: 2.52969	Sterimol/B2: 3.80993	Sterimol/B3: 3.875
Sterimol/B4: 10.2902	Sterimol/L: 19.4221

Surface and Volume Properties
Accessible surface: 689.676	Positive charged surface: 433.089	Negative charged surface: 256.587	Volume: 383.375
Hydrophobic surface: 598.258	Hydrophilic surface: 91.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.