MMsINC Database Search


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MMsINC code: MMs02858690

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2sc(nn2)CCCC)cc1

InChI:

InChI=1/C12H14ClN3O2S2/c1-2-3-4-11-14-15-12(19-11)16-20(17,18)10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.62192 kcal/mol

Physical Properties
Molecular Weight: 331.848 g/mol	logS: -4.94372	SlogP: 3.33487	Reactive groups: 0

Topological Properties
Globularity: 0.0507367	Sterimol/B1: 3.33957	Sterimol/B2: 4.06994	Sterimol/B3: 4.86453
Sterimol/B4: 5.49902	Sterimol/L: 16.4366

Surface and Volume Properties
Accessible surface: 549.138	Positive charged surface: 265.463	Negative charged surface: 283.674	Volume: 276.5
Hydrophobic surface: 409.721	Hydrophilic surface: 139.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.