MMsINC Database Search


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MMsINC code: MMs00660220

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₂S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccccc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C20H13ClN4O2S/c21-15-9-8-13(23-20(28)25-18(26)12-5-2-1-3-6-12)11-14(15)19-24-17-16(27-19)7-4-10-22-17/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)=148.218 kcal/mol

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

Topological Properties
Globularity: 0.0164858	Sterimol/B1: 2.70708	Sterimol/B2: 3.95289	Sterimol/B3: 4.56563
Sterimol/B4: 7.66664	Sterimol/L: 19.4853

Surface and Volume Properties
Accessible surface: 642.483	Positive charged surface: 335.145	Negative charged surface: 307.338	Volume: 351.25
Hydrophobic surface: 484.302	Hydrophilic surface: 158.181

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.