MMsINC Database Search


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MMsINC code: MMs03648457

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1cc(ccc1C)CNC(=S)Nc1cc(ccc1)C#N

InChI:

InChI=1/C16H14ClN3S/c1-11-5-6-13(8-15(11)17)10-19-16(21)20-14-4-2-3-12(7-14)9-18/h2-8H,10H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.179 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -5.65842	SlogP: 4.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0391686	Sterimol/B1: 3.36942	Sterimol/B2: 3.82229	Sterimol/B3: 4.47559
Sterimol/B4: 5.45782	Sterimol/L: 17.3854

Surface and Volume Properties
Accessible surface: 566.993	Positive charged surface: 278.645	Negative charged surface: 288.348	Volume: 294
Hydrophobic surface: 398.687	Hydrophilic surface: 168.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.