MMsINC Database Search


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MMsINC code: MMs02170341

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₃S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N=S(=O)(C)c1ccc(Cl)cc1

InChI:

InChI=1/C18H14Cl2N2O3S/c1-11-16(17(21-25-11)14-5-3-4-6-15(14)20)18(23)22-26(2,24)13-9-7-12(19)8-10-13/h3-10H,1-2H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0367 kcal/mol

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

Topological Properties
Globularity: 0.174777	Sterimol/B1: 3.67141	Sterimol/B2: 3.91716	Sterimol/B3: 4.59113
Sterimol/B4: 8.62076	Sterimol/L: 14.8786

Surface and Volume Properties
Accessible surface: 605.373	Positive charged surface: 244.279	Negative charged surface: 361.093	Volume: 341.375
Hydrophobic surface: 543.125	Hydrophilic surface: 62.248

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.