MMsINC Database Search


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MMsINC code: MMs00211647

Type: Neutral
Formula: C₁₉H₁₈ClN₃OS

SMILES:

Clc1cc(NC(=O)CSc2ncc(n2C)-c2ccccc2)ccc1C

InChI:

InChI=1/C19H18ClN3OS/c1-13-8-9-15(10-16(13)20)22-18(24)12-25-19-21-11-17(23(19)2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1975 kcal/mol

Physical Properties
Molecular Weight: 371.892 g/mol	logS: -6.79262	SlogP: 5.13892	Reactive groups: 0

Topological Properties
Globularity: 0.0118179	Sterimol/B1: 2.64368	Sterimol/B2: 3.27698	Sterimol/B3: 3.51634
Sterimol/B4: 4.8445	Sterimol/L: 21.4421

Surface and Volume Properties
Accessible surface: 635.22	Positive charged surface: 362.084	Negative charged surface: 273.135	Volume: 343.625
Hydrophobic surface: 537.533	Hydrophilic surface: 97.687

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.