MMsINC Database Search


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MMsINC code: MMs02126852

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC=1SCCN=1)C

InChI:

InChI=1/C12H12Cl2N2O2S/c1-7(11(17)16-12-15-4-5-19-12)18-10-3-2-8(13)6-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2269 kcal/mol

Physical Properties
Molecular Weight: 319.212 g/mol	logS: -5.08238	SlogP: 2.9797	Reactive groups: 0

Topological Properties
Globularity: 0.0462728	Sterimol/B1: 2.30442	Sterimol/B2: 2.44073	Sterimol/B3: 4.61918
Sterimol/B4: 6.56767	Sterimol/L: 16.6934

Surface and Volume Properties
Accessible surface: 520.85	Positive charged surface: 257.244	Negative charged surface: 263.607	Volume: 263
Hydrophobic surface: 394.131	Hydrophilic surface: 126.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.