MMsINC Database Search


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MMsINC code: MMs00045470

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂S₂

SMILES:

Clc1n(nc(C)c1S(=O)(=O)Nc1ccccc1SC)C

InChI:

InChI=1/C12H14ClN3O2S2/c1-8-11(12(13)16(2)14-8)20(17,18)15-9-6-4-5-7-10(9)19-3/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1805 kcal/mol

Physical Properties
Molecular Weight: 331.848 g/mol	logS: -3.75711	SlogP: 3.26382	Reactive groups: 0

Topological Properties
Globularity: 0.316929	Sterimol/B1: 1.969	Sterimol/B2: 3.99155	Sterimol/B3: 4.85358
Sterimol/B4: 7.48011	Sterimol/L: 11.737

Surface and Volume Properties
Accessible surface: 495.215	Positive charged surface: 269.034	Negative charged surface: 226.182	Volume: 274
Hydrophobic surface: 380.967	Hydrophilic surface: 114.248

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

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Ions/Tautomers related molecules: no related molecules available.