MMsINC Database Search


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MMsINC code: MMs02943754

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C14H9Cl2N3S/c15-9-4-5-11(10(16)7-9)18-14-19-13(8-20-14)12-3-1-2-6-17-12/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2426 kcal/mol

Physical Properties
Molecular Weight: 322.219 g/mol	logS: -5.05099	SlogP: 5.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0185582	Sterimol/B1: 2.40254	Sterimol/B2: 3.52112	Sterimol/B3: 3.66558
Sterimol/B4: 5.22948	Sterimol/L: 17.4846

Surface and Volume Properties
Accessible surface: 522.824	Positive charged surface: 229.51	Negative charged surface: 293.314	Volume: 269.125
Hydrophobic surface: 475.992	Hydrophilic surface: 46.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.