MMsINC Database Search


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MMsINC code: MMs03318067

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₂S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ncccc1

InChI:

InChI=1/C14H11Cl2N3O2S/c15-9-4-5-11(10(16)7-9)21-8-13(20)19-14(22)18-12-3-1-2-6-17-12/h1-7H,8H2,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.002 kcal/mol

Physical Properties
Molecular Weight: 356.233 g/mol	logS: -5.41688	SlogP: 3.2804	Reactive groups: 0

Topological Properties
Globularity: 0.00233047	Sterimol/B1: 2.22582	Sterimol/B2: 2.58149	Sterimol/B3: 3.11897
Sterimol/B4: 5.79859	Sterimol/L: 19.695

Surface and Volume Properties
Accessible surface: 572.167	Positive charged surface: 269.072	Negative charged surface: 303.095	Volume: 290.5
Hydrophobic surface: 440.025	Hydrophilic surface: 132.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.