MMsINC Database Search


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MMsINC code: MMs02112128

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)CC(=O)NCC=C)cc1

InChI:

InChI=1/C17H16Cl2N2O3S/c1-2-11-20-17(22)12-21(15-7-3-13(18)4-8-15)25(23,24)16-9-5-14(19)6-10-16/h2-10H,1,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7528 kcal/mol

Physical Properties
Molecular Weight: 399.298 g/mol	logS: -5.25968	SlogP: 3.4909	Reactive groups: 0

Topological Properties
Globularity: 0.223057	Sterimol/B1: 3.1662	Sterimol/B2: 3.85986	Sterimol/B3: 6.09079
Sterimol/B4: 9.40277	Sterimol/L: 14.6649

Surface and Volume Properties
Accessible surface: 609.03	Positive charged surface: 266.071	Negative charged surface: 342.959	Volume: 339.625
Hydrophobic surface: 462.94	Hydrophilic surface: 146.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.