MMsINC Database Search


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MMsINC code: MMs03476922

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC(CC)C)ccc2)cc(Cl)c1O

InChI:

InChI=1/C18H18Cl2N2O3S/c1-3-10(2)25-13-6-4-5-11(7-13)17(24)22-18(26)21-12-8-14(19)16(23)15(20)9-12/h4-10,23H,3H2,1-2H3,(H2,21,22,24,26)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.795 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -6.83156	SlogP: 5.0031	Reactive groups: 0

Topological Properties
Globularity: 0.0231481	Sterimol/B1: 2.45982	Sterimol/B2: 3.14394	Sterimol/B3: 4.55762
Sterimol/B4: 6.63758	Sterimol/L: 19.9361

Surface and Volume Properties
Accessible surface: 663.705	Positive charged surface: 324.722	Negative charged surface: 338.983	Volume: 356.25
Hydrophobic surface: 471.345	Hydrophilic surface: 192.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.