MMsINC Database Search


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MMsINC code: MMs00588603

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S₂

SMILES:

Clc1c2c(sc1-c1nnc(SC)n1CC)cc(Cl)cc2

InChI:

InChI=1/C13H11Cl2N3S2/c1-3-18-12(16-17-13(18)19-2)11-10(15)8-5-4-7(14)6-9(8)20-11/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0185 kcal/mol

Physical Properties
Molecular Weight: 344.29 g/mol	logS: -7.45121	SlogP: 5.4748	Reactive groups: 0

Topological Properties
Globularity: 0.0235821	Sterimol/B1: 2.08951	Sterimol/B2: 2.55062	Sterimol/B3: 3.42227
Sterimol/B4: 7.53551	Sterimol/L: 17.1271

Surface and Volume Properties
Accessible surface: 522.643	Positive charged surface: 220.728	Negative charged surface: 296.736	Volume: 282.375
Hydrophobic surface: 436.813	Hydrophilic surface: 85.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.