MMsINC Database Search


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MMsINC code: MMs03409097

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(=S)NC(C)(C)C

InChI:

InChI=1/C13H16Cl2N2O2S/c1-13(2,3)17-12(20)16-11(18)7-19-10-5-4-8(14)6-9(10)15/h4-6H,7H2,1-3H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.483 kcal/mol

Physical Properties
Molecular Weight: 335.255 g/mol	logS: -5.52153	SlogP: 3.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0297216	Sterimol/B1: 2.40225	Sterimol/B2: 4.28347	Sterimol/B3: 4.67399
Sterimol/B4: 4.82556	Sterimol/L: 18.3027

Surface and Volume Properties
Accessible surface: 554.932	Positive charged surface: 270.868	Negative charged surface: 284.064	Volume: 288
Hydrophobic surface: 397.784	Hydrophilic surface: 157.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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.