MMsINC Database Search


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MMsINC code: MMs02033967

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

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

InChI:

InChI=1/C19H16ClN3O2S/c1-12(24)23-9-8-14-15(10-21)19(26-17(14)11-23)22-18(25)7-6-13-4-2-3-5-16(13)20/h2-7H,8-9,11H2,1H3,(H,22,25)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5186 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -5.29521	SlogP: 4.09605	Reactive groups: 0

Topological Properties
Globularity: 0.0159458	Sterimol/B1: 2.35825	Sterimol/B2: 2.99692	Sterimol/B3: 4.26431
Sterimol/B4: 8.21186	Sterimol/L: 19.7385

Surface and Volume Properties
Accessible surface: 634.855	Positive charged surface: 321.027	Negative charged surface: 313.828	Volume: 344.125
Hydrophobic surface: 480.806	Hydrophilic surface: 154.049

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.