MMsINC Database Search


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MMsINC code: MMs01988773

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=S)N(CCC(=O)Nc2ccccc2O)C\1=O

InChI:

InChI=1/C19H15ClN2O3S2/c20-13-7-5-12(6-8-13)11-16-18(25)22(19(26)27-16)10-9-17(24)21-14-3-1-2-4-15(14)23/h1-8,11,23H,9-10H2,(H,21,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0132 kcal/mol

Physical Properties
Molecular Weight: 418.925 g/mol	logS: -6.48864	SlogP: 4.2756	Reactive groups: 0

Topological Properties
Globularity: 0.023581	Sterimol/B1: 2.66108	Sterimol/B2: 4.52626	Sterimol/B3: 4.57334
Sterimol/B4: 5.27662	Sterimol/L: 21.9797

Surface and Volume Properties
Accessible surface: 663.34	Positive charged surface: 298.202	Negative charged surface: 365.138	Volume: 358
Hydrophobic surface: 449.999	Hydrophilic surface: 213.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.