MMsINC Database Search


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MMsINC code: MMs03765070

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O₄S

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NN1C(=O)CC(=O)N=C1S)C

InChI:

InChI=1/C13H11Cl2N3O4S/c1-6(22-9-3-2-7(14)4-8(9)15)12(21)17-18-11(20)5-10(19)16-13(18)23/h2-4,6H,5H2,1H3,(H,17,21)(H,16,19,23)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6973 kcal/mol

Physical Properties
Molecular Weight: 376.22 g/mol	logS: -5.52669	SlogP: 1.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0693723	Sterimol/B1: 2.01713	Sterimol/B2: 3.89306	Sterimol/B3: 4.44236
Sterimol/B4: 6.66912	Sterimol/L: 17.6509

Surface and Volume Properties
Accessible surface: 563.844	Positive charged surface: 222.776	Negative charged surface: 341.067	Volume: 294.5
Hydrophobic surface: 354.315	Hydrophilic surface: 209.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.