MMsINC Database Search


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MMsINC code: MMs00117884

Type: Neutral
Formula: C₁₇H₁₆ClN₃S

SMILES:

Clc1ccccc1CSc1nnc(n1C)-c1ccccc1C

InChI:

InChI=1/C17H16ClN3S/c1-12-7-3-5-9-14(12)16-19-20-17(21(16)2)22-11-13-8-4-6-10-15(13)18/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.866 kcal/mol

Physical Properties
Molecular Weight: 329.855 g/mol	logS: -7.1623	SlogP: 5.36182	Reactive groups: 0

Topological Properties
Globularity: 0.0434957	Sterimol/B1: 2.12225	Sterimol/B2: 3.87432	Sterimol/B3: 4.1983
Sterimol/B4: 6.4376	Sterimol/L: 18.19

Surface and Volume Properties
Accessible surface: 571.266	Positive charged surface: 304.915	Negative charged surface: 266.351	Volume: 309
Hydrophobic surface: 507.498	Hydrophilic surface: 63.768

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.