MMsINC Database Search


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MMsINC code: MMs01077172

Type: Neutral
Formula: C₁₈H₁₈ClN₃OS

SMILES:

Clc1ccc(N(C(=O)Nc2ccccc2)C=2SC(CN=2)(C)C)cc1

InChI:

InChI=1/C18H18ClN3OS/c1-18(2)12-20-17(24-18)22(15-10-8-13(19)9-11-15)16(23)21-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.2 kcal/mol

Physical Properties
Molecular Weight: 359.881 g/mol	logS: -6.21353	SlogP: 5.2599	Reactive groups: 0

Topological Properties
Globularity: 0.101065	Sterimol/B1: 2.35244	Sterimol/B2: 3.42387	Sterimol/B3: 4.95628
Sterimol/B4: 10.3382	Sterimol/L: 14.7594

Surface and Volume Properties
Accessible surface: 606.936	Positive charged surface: 334.029	Negative charged surface: 272.908	Volume: 329.625
Hydrophobic surface: 520.926	Hydrophilic surface: 86.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.