MMsINC Database Search


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MMsINC code: MMs00723280

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)cc(Cl)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.503 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -7.01957	SlogP: 5.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0119702	Sterimol/B1: 3.24327	Sterimol/B2: 3.66832	Sterimol/B3: 3.73495
Sterimol/B4: 6.18247	Sterimol/L: 21.9303

Surface and Volume Properties
Accessible surface: 679.515	Positive charged surface: 351.644	Negative charged surface: 327.871	Volume: 356.25
Hydrophobic surface: 502.897	Hydrophilic surface: 176.618

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

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Ions/Tautomers related molecules: no related molecules available.