MMsINC Database Search


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MMsINC code: MMs02977676

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C19H22Cl2N2O3S/c1-3-14(2)22-19(24)13-23(12-15-9-10-17(20)18(21)11-15)27(25,26)16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3383 kcal/mol

Physical Properties
Molecular Weight: 429.368 g/mol	logS: -5.56368	SlogP: 4.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0934536	Sterimol/B1: 2.52196	Sterimol/B2: 2.9581	Sterimol/B3: 5.31103
Sterimol/B4: 10.5978	Sterimol/L: 15.6609

Surface and Volume Properties
Accessible surface: 657.019	Positive charged surface: 319.514	Negative charged surface: 337.505	Volume: 382
Hydrophobic surface: 539.869	Hydrophilic surface: 117.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.