MMsINC Database Search


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MMsINC code: MMs01745930

Type: Neutral
Formula: C₁₄H₁₂ClN₅S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1N)-c1ccncc1

InChI:

InChI=1/C14H12ClN5S/c15-12-3-1-2-10(8-12)9-21-14-19-18-13(20(14)16)11-4-6-17-7-5-11/h1-8H,9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3499 kcal/mol

Physical Properties
Molecular Weight: 317.804 g/mol	logS: -5.51616	SlogP: 3.266	Reactive groups: 0

Topological Properties
Globularity: 0.0420413	Sterimol/B1: 2.41626	Sterimol/B2: 3.55481	Sterimol/B3: 4.04426
Sterimol/B4: 5.58109	Sterimol/L: 17.4731

Surface and Volume Properties
Accessible surface: 545.972	Positive charged surface: 290.243	Negative charged surface: 255.729	Volume: 276.75
Hydrophobic surface: 401.654	Hydrophilic surface: 144.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.