MMsINC Database Search


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MMsINC code: MMs00201274

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃S

SMILES:

Clc1ccccc1CSc1nnc(n1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl2N3S/c1-21-15(11-6-8-13(17)9-7-11)19-20-16(21)22-10-12-4-2-3-5-14(12)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6697 kcal/mol

Physical Properties
Molecular Weight: 350.273 g/mol	logS: -7.42267	SlogP: 5.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0406898	Sterimol/B1: 2.11987	Sterimol/B2: 3.89279	Sterimol/B3: 4.2067
Sterimol/B4: 5.77258	Sterimol/L: 19.4003

Surface and Volume Properties
Accessible surface: 570.347	Positive charged surface: 258.93	Negative charged surface: 311.416	Volume: 306.625
Hydrophobic surface: 501.824	Hydrophilic surface: 68.523

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.