MMsINC Database Search


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MMsINC code: MMs01345754

Type: Neutral
Formula: C₁₄H₉Cl₂N₃OS₂

SMILES:

Clc1cc(Cl)cnc1NC(=O)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C14H9Cl2N3OS2/c15-8-5-9(16)13(17-6-8)19-12(20)7-21-14-18-10-3-1-2-4-11(10)22-14/h1-6H,7H2,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2979 kcal/mol

Physical Properties
Molecular Weight: 370.284 g/mol	logS: -6.21126	SlogP: 4.7289	Reactive groups: 0

Topological Properties
Globularity: 0.00201645	Sterimol/B1: 2.37444	Sterimol/B2: 2.37566	Sterimol/B3: 3.49612
Sterimol/B4: 5.40011	Sterimol/L: 19.8471

Surface and Volume Properties
Accessible surface: 579.083	Positive charged surface: 243.04	Negative charged surface: 336.043	Volume: 297.5
Hydrophobic surface: 451.733	Hydrophilic surface: 127.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.