MMsINC Database Search


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MMsINC code: MMs00830787

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2sc(nn2)CC(C)C)cc1

InChI:

InChI=1/C12H14ClN3O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7248 kcal/mol

Physical Properties
Molecular Weight: 331.848 g/mol	logS: -4.94372	SlogP: 3.19077	Reactive groups: 0

Topological Properties
Globularity: 0.0776888	Sterimol/B1: 3.04157	Sterimol/B2: 4.41514	Sterimol/B3: 5.06815
Sterimol/B4: 5.28357	Sterimol/L: 15.1617

Surface and Volume Properties
Accessible surface: 531.192	Positive charged surface: 250.786	Negative charged surface: 280.405	Volume: 275.875
Hydrophobic surface: 382.391	Hydrophilic surface: 148.801

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.