MMsINC Database Search


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MMsINC code: MMs00724832

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂S

SMILES:

Clc1cccc(Cl)c1CSCC(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C19H18Cl2N2O2S/c1-2-10-22-19(25)13-6-3-4-9-17(13)23-18(24)12-26-11-14-15(20)7-5-8-16(14)21/h2-9H,1,10-12H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7383 kcal/mol

Physical Properties
Molecular Weight: 409.337 g/mol	logS: -6.45769	SlogP: 5.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0341409	Sterimol/B1: 2.097	Sterimol/B2: 4.07272	Sterimol/B3: 4.16151
Sterimol/B4: 9.09813	Sterimol/L: 20.6215

Surface and Volume Properties
Accessible surface: 677.627	Positive charged surface: 340.146	Negative charged surface: 337.48	Volume: 363
Hydrophobic surface: 521.831	Hydrophilic surface: 155.796

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.