MMsINC Database Search


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MMsINC code: MMs01589530

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C15H12Cl2N2O2S/c1-19(10-12-5-6-13(16)8-15(12)17)22(20,21)14-4-2-3-11(7-14)9-18/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6009 kcal/mol

Physical Properties
Molecular Weight: 355.245 g/mol	logS: -4.88585	SlogP: 3.95218	Reactive groups: 0

Topological Properties
Globularity: 0.0760648	Sterimol/B1: 2.35201	Sterimol/B2: 2.53479	Sterimol/B3: 4.87905
Sterimol/B4: 6.48061	Sterimol/L: 17.126

Surface and Volume Properties
Accessible surface: 548.325	Positive charged surface: 228.306	Negative charged surface: 320.019	Volume: 298.5
Hydrophobic surface: 418.288	Hydrophilic surface: 130.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.