MMsINC Database Search


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MMsINC code: MMs00742609

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)ccc1Cl

InChI:

InChI=1/C18H18Cl2N2O2S/c1-2-3-10-24-14-7-4-12(5-8-14)17(23)22-18(25)21-13-6-9-15(19)16(20)11-13/h4-9,11H,2-3,10H2,1H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.653 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -7.38152	SlogP: 5.2991	Reactive groups: 0

Topological Properties
Globularity: 0.0120109	Sterimol/B1: 2.7419	Sterimol/B2: 3.62629	Sterimol/B3: 3.73027
Sterimol/B4: 6.15075	Sterimol/L: 22.5717

Surface and Volume Properties
Accessible surface: 663.07	Positive charged surface: 335.741	Negative charged surface: 327.329	Volume: 349.125
Hydrophobic surface: 525.16	Hydrophilic surface: 137.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.