MMsINC Database Search


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MMsINC code: MMs02145411

Type: Neutral
Formula: C₁₂H₉Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1ncccc1

InChI:

InChI=1/C12H9Cl2N3S/c13-8-4-5-10(9(14)7-8)16-12(18)17-11-3-1-2-6-15-11/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.39 kcal/mol

Physical Properties
Molecular Weight: 298.197 g/mol	logS: -4.99039	SlogP: 4.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0242885	Sterimol/B1: 2.80315	Sterimol/B2: 3.06276	Sterimol/B3: 4.45643
Sterimol/B4: 4.46734	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 481.382	Positive charged surface: 215.222	Negative charged surface: 266.16	Volume: 247.25
Hydrophobic surface: 394.511	Hydrophilic surface: 86.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.