MMsINC Database Search


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MMsINC code: MMs00680672

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20ClN3O2S/c1-18(2,3)12-4-7-14(8-5-12)24-11-16(23)22-17(25)21-15-9-6-13(19)10-20-15/h4-10H,11H2,1-3H3,(H2,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.929 kcal/mol

Physical Properties
Molecular Weight: 377.896 g/mol	logS: -6.70217	SlogP: 3.9245	Reactive groups: 0

Topological Properties
Globularity: 0.0149201	Sterimol/B1: 2.36821	Sterimol/B2: 3.84543	Sterimol/B3: 4.28008
Sterimol/B4: 4.8797	Sterimol/L: 21.8797

Surface and Volume Properties
Accessible surface: 645.005	Positive charged surface: 364.302	Negative charged surface: 280.703	Volume: 346.25
Hydrophobic surface: 455.786	Hydrophilic surface: 189.219

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.