MMsINC Database Search


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MMsINC code: MMs03217447

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1N(Cc1cccnc1)C=1SCCN=1

InChI:

InChI=1/C15H13Cl2N3S/c16-12-3-4-14(13(17)8-12)20(15-19-6-7-21-15)10-11-2-1-5-18-9-11/h1-5,8-9H,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4586 kcal/mol

Physical Properties
Molecular Weight: 338.262 g/mol	logS: -4.75077	SlogP: 4.7642	Reactive groups: 0

Topological Properties
Globularity: 0.203851	Sterimol/B1: 3.5154	Sterimol/B2: 3.56209	Sterimol/B3: 4.06266
Sterimol/B4: 7.88287	Sterimol/L: 13.5352

Surface and Volume Properties
Accessible surface: 516.702	Positive charged surface: 300.41	Negative charged surface: 216.292	Volume: 292.625
Hydrophobic surface: 462.218	Hydrophilic surface: 54.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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.