MMsINC Database Search


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MMsINC code: MMs01599464

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C(SC2=Nc3c(cccc3)C(=O)N2CC)C)ccc1

InChI:

InChI=1/C19H18ClN3O2S/c1-3-23-18(25)15-9-4-5-10-16(15)22-19(23)26-12(2)17(24)21-14-8-6-7-13(20)11-14/h4-12H,3H2,1-2H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4063 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.51844	SlogP: 4.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0274198	Sterimol/B1: 2.05368	Sterimol/B2: 2.54592	Sterimol/B3: 4.48779
Sterimol/B4: 9.33954	Sterimol/L: 18.1101

Surface and Volume Properties
Accessible surface: 628.683	Positive charged surface: 330.587	Negative charged surface: 298.096	Volume: 346.875
Hydrophobic surface: 500.831	Hydrophilic surface: 127.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.