MMsINC Database Search


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MMsINC code: MMs00693908

Type: Neutral
Formula: C₂₂H₁₄ClN₃OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1)-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H14ClN3OS/c23-19-15-5-1-4-8-18(15)28-20(19)22(27)24-14-11-9-13(10-12-14)21-25-16-6-2-3-7-17(16)26-21/h1-12H,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6117 kcal/mol

Physical Properties
Molecular Weight: 403.893 g/mol	logS: -8.84787	SlogP: 6.3503	Reactive groups: 0

Topological Properties
Globularity: 0.00615293	Sterimol/B1: 2.89112	Sterimol/B2: 2.8991	Sterimol/B3: 3.66121
Sterimol/B4: 5.08766	Sterimol/L: 22.09

Surface and Volume Properties
Accessible surface: 652.061	Positive charged surface: 305.577	Negative charged surface: 340.787	Volume: 358
Hydrophobic surface: 584.832	Hydrophilic surface: 67.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.