MMsINC Database Search


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MMsINC code: MMs00128801

Type: Neutral
Formula: C₁₇H₁₁ClN₄S

SMILES:

Clc1cc2c(N=C(NN=C2c2sccc2)c2cccnc2)cc1

InChI:

InChI=1/C17H11ClN4S/c18-12-5-6-14-13(9-12)16(15-4-2-8-23-15)21-22-17(20-14)11-3-1-7-19-10-11/h1-10H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.235 kcal/mol

Physical Properties
Molecular Weight: 338.822 g/mol	logS: -5.1608	SlogP: 4.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0626277	Sterimol/B1: 3.16939	Sterimol/B2: 3.51949	Sterimol/B3: 4.51985
Sterimol/B4: 7.5503	Sterimol/L: 15.0076

Surface and Volume Properties
Accessible surface: 543.016	Positive charged surface: 276.363	Negative charged surface: 266.653	Volume: 298.625
Hydrophobic surface: 484.271	Hydrophilic surface: 58.745

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.