MMsINC Database Search


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MMsINC code: MMs02901340

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1C)-c1nc(sc1)Nc1ccncc1

InChI:

InChI=1/C15H12ClN3S/c1-10-8-11(2-3-13(10)16)14-9-20-15(19-14)18-12-4-6-17-7-5-12/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6568 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -4.50837	SlogP: 4.91052	Reactive groups: 0

Topological Properties
Globularity: 0.0172621	Sterimol/B1: 2.10467	Sterimol/B2: 2.50279	Sterimol/B3: 2.93898
Sterimol/B4: 6.49671	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 513.019	Positive charged surface: 282.66	Negative charged surface: 230.359	Volume: 270.25
Hydrophobic surface: 457.671	Hydrophilic surface: 55.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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.