MMsINC Database Search


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MMsINC code: MMs02974551

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)CC(=O)N(CC)CC

InChI:

InChI=1/C19H22Cl2N2O3S/c1-3-22(4-2)19(24)14-23(13-15-8-6-5-7-9-15)27(25,26)18-12-16(20)10-11-17(18)21/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9425 kcal/mol

Physical Properties
Molecular Weight: 429.368 g/mol	logS: -5.25592	SlogP: 4.3191	Reactive groups: 0

Topological Properties
Globularity: 0.212268	Sterimol/B1: 2.22655	Sterimol/B2: 3.29374	Sterimol/B3: 6.74024
Sterimol/B4: 10.7911	Sterimol/L: 13.3858

Surface and Volume Properties
Accessible surface: 626.808	Positive charged surface: 323.321	Negative charged surface: 303.487	Volume: 379
Hydrophobic surface: 526.301	Hydrophilic surface: 100.507

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.