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MMsINC code: MMs02041700

Type: Neutral
Formula: C₁₆H₁₁ClN₄S₂

SMILES:

Clc1ccc(cc1)CSC1=Nn2c(nnc2-c2sccc2)C=C1

InChI:

InChI=1/C16H11ClN4S2/c17-12-5-3-11(4-6-12)10-23-15-8-7-14-18-19-16(21(14)20-15)13-2-1-9-22-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7354 kcal/mol

Physical Properties
Molecular Weight: 358.877 g/mol	logS: -6.73371	SlogP: 5.0482	Reactive groups: 0

Topological Properties
Globularity: 0.0553444	Sterimol/B1: 2.6784	Sterimol/B2: 3.55583	Sterimol/B3: 3.70168
Sterimol/B4: 9.4279	Sterimol/L: 16.438

Surface and Volume Properties
Accessible surface: 566.535	Positive charged surface: 233.545	Negative charged surface: 332.99	Volume: 306.375
Hydrophobic surface: 476.877	Hydrophilic surface: 89.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.