MMsINC Database Search


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MMsINC code: MMs02831865

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)Nc1sc2c(CCCC2)c1C#N

InChI:

InChI=1/C18H14Cl2N2OS/c19-12-7-5-11(15(20)9-12)6-8-17(23)22-18-14(10-21)13-3-1-2-4-16(13)24-18/h5-9H,1-4H2,(H,22,23)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.082 kcal/mol

Physical Properties
Molecular Weight: 377.295 g/mol	logS: -6.73402	SlogP: 5.45722	Reactive groups: 0

Topological Properties
Globularity: 0.00836259	Sterimol/B1: 2.91797	Sterimol/B2: 2.98673	Sterimol/B3: 4.36262
Sterimol/B4: 6.42283	Sterimol/L: 19.7092

Surface and Volume Properties
Accessible surface: 605.272	Positive charged surface: 281.394	Negative charged surface: 323.878	Volume: 328.25
Hydrophobic surface: 501.449	Hydrophilic surface: 103.823

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.