MMsINC Database Search


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MMsINC code: MMs00540254

Type: Neutral
Formula: C₂₃H₁₉ClN₂OS

SMILES:

Clc1ccccc1C1NC(=S)NC(=C1)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H19ClN2OS/c24-20-9-5-4-8-19(20)22-14-21(25-23(28)26-22)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h1-14,22H,15H2,(H2,25,26,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6964 kcal/mol

Physical Properties
Molecular Weight: 406.937 g/mol	logS: -7.62955	SlogP: 5.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0520607	Sterimol/B1: 3.79746	Sterimol/B2: 4.58667	Sterimol/B3: 5.03935
Sterimol/B4: 7.11552	Sterimol/L: 19.166

Surface and Volume Properties
Accessible surface: 682.096	Positive charged surface: 317.891	Negative charged surface: 364.205	Volume: 382
Hydrophobic surface: 558.769	Hydrophilic surface: 123.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.