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MMsINC code: MMs01278479

Type: Neutral
Formula: C₁₀H₉Cl₂N₅O₃S₃

SMILES:

Clc1cc(S(=O)(=O)N)cc(Cl)c1NC(=O)CSc1sc(nn1)N

InChI:

InChI=1/C10H9Cl2N5O3S3/c11-5-1-4(23(14,19)20)2-6(12)8(5)15-7(18)3-21-10-17-16-9(13)22-10/h1-2H,3H2,(H2,13,16)(H,15,18)(H2,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4811 kcal/mol

Physical Properties
Molecular Weight: 414.318 g/mol	logS: -6.35873	SlogP: 1.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0408149	Sterimol/B1: 3.67963	Sterimol/B2: 3.75743	Sterimol/B3: 3.87058
Sterimol/B4: 5.42647	Sterimol/L: 18.9637

Surface and Volume Properties
Accessible surface: 591.639	Positive charged surface: 224.361	Negative charged surface: 367.278	Volume: 298.5
Hydrophobic surface: 256.048	Hydrophilic surface: 335.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01278480
ENAMINE-ZINC02655408