MMsINC Database Search


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MMsINC code: MMs00663030

Type: Neutral
Formula: C₁₈H₁₄ClN₃OS

SMILES:

Clc1ccccc1N1C(=O)C(NC1=S)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14ClN3OS/c19-13-6-2-4-8-16(13)22-17(23)15(21-18(22)24)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,15,20H,9H2,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1823 kcal/mol

Physical Properties
Molecular Weight: 355.849 g/mol	logS: -5.94687	SlogP: 3.65367	Reactive groups: 0

Topological Properties
Globularity: 0.0644521	Sterimol/B1: 2.53548	Sterimol/B2: 3.50008	Sterimol/B3: 4.75163
Sterimol/B4: 7.07972	Sterimol/L: 16.5073

Surface and Volume Properties
Accessible surface: 568.244	Positive charged surface: 259.514	Negative charged surface: 305.432	Volume: 314.875
Hydrophobic surface: 418.43	Hydrophilic surface: 149.814

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.