MMsINC Database Search


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MMsINC code: MMs02800518

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2sc(nc2C)NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C19H16ClN3O2S/c1-11-6-3-4-9-15(11)17(24)23-19-21-12(2)16(26-19)18(25)22-14-8-5-7-13(20)10-14/h3-10H,1-2H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9528 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.47075	SlogP: 4.91794	Reactive groups: 0

Topological Properties
Globularity: 0.00960281	Sterimol/B1: 2.32542	Sterimol/B2: 2.97346	Sterimol/B3: 3.16882
Sterimol/B4: 8.60855	Sterimol/L: 19.8721

Surface and Volume Properties
Accessible surface: 634.893	Positive charged surface: 321.359	Negative charged surface: 313.534	Volume: 340.875
Hydrophobic surface: 548.732	Hydrophilic surface: 86.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.