MMsINC Database Search


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MMsINC code: MMs01401683

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂S

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)-c2nc3SC=Cn3c2)c(OC)cc1

InChI:

InChI=1/C19H14ClN3O2S/c1-25-17-7-4-13(20)10-15(17)18(24)21-14-5-2-12(3-6-14)16-11-23-8-9-26-19(23)22-16/h2-11H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.186 kcal/mol

Physical Properties
Molecular Weight: 383.859 g/mol	logS: -6.24854	SlogP: 4.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0119719	Sterimol/B1: 2.35452	Sterimol/B2: 2.41857	Sterimol/B3: 3.42611
Sterimol/B4: 8.43917	Sterimol/L: 19.9646

Surface and Volume Properties
Accessible surface: 620.888	Positive charged surface: 304.082	Negative charged surface: 316.806	Volume: 335.875
Hydrophobic surface: 538.253	Hydrophilic surface: 82.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.