MMsINC Database Search


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MMsINC code: MMs03473794

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)cc(Cl)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.39 kcal/mol

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

Topological Properties
Globularity: 0.011993	Sterimol/B1: 3.51174	Sterimol/B2: 3.53687	Sterimol/B3: 3.9362
Sterimol/B4: 6.10318	Sterimol/L: 22.5569

Surface and Volume Properties
Accessible surface: 677.119	Positive charged surface: 346.586	Negative charged surface: 330.533	Volume: 355.5
Hydrophobic surface: 500.268	Hydrophilic surface: 176.851

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.