MMsINC Database Search


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MMsINC code: MMs02085437

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1sc2c(CCN(C2)C(OC)=O)c1C#N

InChI:

InChI=1/C19H16ClN3O3S/c1-26-19(25)23-9-8-13-14(10-21)18(27-16(13)11-23)22-17(24)7-6-12-4-2-3-5-15(12)20/h2-7H,8-9,11H2,1H3,(H,22,24)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.783 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -5.36467	SlogP: 4.31595	Reactive groups: 0

Topological Properties
Globularity: 0.0195089	Sterimol/B1: 2.44542	Sterimol/B2: 2.85982	Sterimol/B3: 4.59601
Sterimol/B4: 8.4487	Sterimol/L: 20.5644

Surface and Volume Properties
Accessible surface: 659.126	Positive charged surface: 369.521	Negative charged surface: 289.606	Volume: 353
Hydrophobic surface: 508.726	Hydrophilic surface: 150.4

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.