MMsINC Database Search


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MMsINC code: MMs00688854

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13ClN4O2S/c21-14-8-6-12(7-9-14)18(26)25-20(28)23-15-4-1-3-13(11-15)19-24-17-16(27-19)5-2-10-22-17/h1-11H,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.854 kcal/mol

Physical Properties
Molecular Weight: 408.869 g/mol	logS: -9.3198	SlogP: 4.67	Reactive groups: 0

Topological Properties
Globularity: 0.0165792	Sterimol/B1: 2.48795	Sterimol/B2: 3.29372	Sterimol/B3: 3.37314
Sterimol/B4: 9.73821	Sterimol/L: 20.6731

Surface and Volume Properties
Accessible surface: 654.017	Positive charged surface: 325.62	Negative charged surface: 328.398	Volume: 351
Hydrophobic surface: 487.632	Hydrophilic surface: 166.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.