MMsINC Database Search


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MMsINC code: MMs01758016

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C20H13ClN4O2S/c21-14-3-1-12(2-4-14)18(26)25-20(28)23-15-5-6-17-16(11-15)24-19(27-17)13-7-9-22-10-8-13/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)=134.249 kcal/mol

Physical Properties
Molecular Weight: 408.869 g/mol	logS: -7.61018	SlogP: 4.67	Reactive groups: 0

Topological Properties
Globularity: 0.0115056	Sterimol/B1: 2.77162	Sterimol/B2: 3.38434	Sterimol/B3: 3.54343
Sterimol/B4: 6.94496	Sterimol/L: 22.4129

Surface and Volume Properties
Accessible surface: 647.721	Positive charged surface: 343.316	Negative charged surface: 304.405	Volume: 349
Hydrophobic surface: 487.091	Hydrophilic surface: 160.63

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.