MMsINC Database Search


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MMsINC code: MMs01317926

Type: Neutral
Formula: C₁₉H₁₅ClN₂OS

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2sc(cc2)C)cc1

InChI:

InChI=1/C19H15ClN2OS/c1-12-6-11-17(24-12)18-21-16-5-3-2-4-15(16)19(23)22(18)14-9-7-13(20)8-10-14/h2-11,18,21H,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4645 kcal/mol

Physical Properties
Molecular Weight: 354.861 g/mol	logS: -5.69716	SlogP: 5.57652	Reactive groups: 0

Topological Properties
Globularity: 0.223554	Sterimol/B1: 2.16117	Sterimol/B2: 3.29775	Sterimol/B3: 4.66183
Sterimol/B4: 9.22443	Sterimol/L: 15.3816

Surface and Volume Properties
Accessible surface: 564.763	Positive charged surface: 280.44	Negative charged surface: 284.324	Volume: 323.125
Hydrophobic surface: 517.288	Hydrophilic surface: 47.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.