MMsINC Database Search


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MMsINC code: MMs01949539

Type: Neutral
Formula: C₁₆H₁₅ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccccc3CC)nc2nc1

InChI:

InChI=1/C16H15ClN4OS/c1-2-10-5-3-4-6-12(10)19-14(22)9-23-16-20-13-7-11(17)8-18-15(13)21-16/h3-8H,2,9H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2698 kcal/mol

Physical Properties
Molecular Weight: 346.842 g/mol	logS: -6.81305	SlogP: 3.90447	Reactive groups: 0

Topological Properties
Globularity: 0.0148776	Sterimol/B1: 2.22118	Sterimol/B2: 2.49756	Sterimol/B3: 3.45397
Sterimol/B4: 7.36748	Sterimol/L: 19.5699

Surface and Volume Properties
Accessible surface: 593.926	Positive charged surface: 323.012	Negative charged surface: 270.914	Volume: 309
Hydrophobic surface: 429.086	Hydrophilic surface: 164.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.