MMsINC Database Search


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MMsINC code: MMs00986372

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(ccc1NC(=O)CSC1=CC(=O)N(c2c1cc(Cl)cc2)C)C

InChI:

InChI=1/C19H16Cl2N2O2S/c1-11-3-5-15(14(21)7-11)22-18(24)10-26-17-9-19(25)23(2)16-6-4-12(20)8-13(16)17/h3-9H,10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.249 kcal/mol

Physical Properties
Molecular Weight: 407.321 g/mol	logS: -7.10556	SlogP: 4.99102	Reactive groups: 0

Topological Properties
Globularity: 0.00887538	Sterimol/B1: 2.48551	Sterimol/B2: 3.20145	Sterimol/B3: 5.8136
Sterimol/B4: 5.86419	Sterimol/L: 18.6346

Surface and Volume Properties
Accessible surface: 639.72	Positive charged surface: 309.996	Negative charged surface: 329.724	Volume: 351
Hydrophobic surface: 534.819	Hydrophilic surface: 104.901

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.