MMsINC Database Search


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MMsINC code: MMs02170346

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₃S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N=S(=O)(C)c1ccccc1

InChI:

InChI=1/C18H14Cl2N2O3S/c1-11-15(17(21-25-11)16-13(19)9-6-10-14(16)20)18(23)22-26(2,24)12-7-4-3-5-8-12/h3-10H,1-2H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1357 kcal/mol

Physical Properties
Molecular Weight: 409.293 g/mol	logS: -6.44495	SlogP: 5.35902	Reactive groups: 0

Topological Properties
Globularity: 0.129398	Sterimol/B1: 2.54979	Sterimol/B2: 4.60726	Sterimol/B3: 4.86787
Sterimol/B4: 8.77118	Sterimol/L: 15.0932

Surface and Volume Properties
Accessible surface: 598.748	Positive charged surface: 252.099	Negative charged surface: 346.648	Volume: 341
Hydrophobic surface: 546.15	Hydrophilic surface: 52.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	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.