MMsINC Database Search


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MMsINC code: MMs00505661

Type: Neutral
Formula: C₁₄H₉Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1Nc1scc(n1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7682 kcal/mol

Physical Properties
Molecular Weight: 322.219 g/mol	logS: -5.08219	SlogP: 5.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0135846	Sterimol/B1: 2.11062	Sterimol/B2: 2.63663	Sterimol/B3: 3.5345
Sterimol/B4: 6.23859	Sterimol/L: 16.7561

Surface and Volume Properties
Accessible surface: 515.959	Positive charged surface: 237.769	Negative charged surface: 278.19	Volume: 270
Hydrophobic surface: 465.354	Hydrophilic surface: 50.605

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.