MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00705105

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₂S

SMILES:

Clc1cc(ccc1)C(=O)NC(=S)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13ClN4O2S/c21-14-4-1-3-13(11-14)18(26)25-20(28)23-15-8-6-12(7-9-15)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)=141.39 kcal/mol

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

Topological Properties
Globularity: 0.00899646	Sterimol/B1: 2.61757	Sterimol/B2: 2.7202	Sterimol/B3: 3.56729
Sterimol/B4: 5.73166	Sterimol/L: 22.1984

Surface and Volume Properties
Accessible surface: 655.347	Positive charged surface: 326.948	Negative charged surface: 328.399	Volume: 352.125
Hydrophobic surface: 483.716	Hydrophilic surface: 171.631

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.