MMsINC Database Search


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MMsINC code: MMs01502203

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H25ClN2O3S/c1-5-15-10-8-9-14(4)19(15)22-20(24)17-13-16(11-12-18(17)21)27(25,26)23(6-2)7-3/h8-13H,5-7H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2135 kcal/mol

Physical Properties
Molecular Weight: 408.95 g/mol	logS: -5.4933	SlogP: 4.49359	Reactive groups: 0

Topological Properties
Globularity: 0.132003	Sterimol/B1: 2.32061	Sterimol/B2: 3.11501	Sterimol/B3: 6.4936
Sterimol/B4: 7.19312	Sterimol/L: 17.035

Surface and Volume Properties
Accessible surface: 636.233	Positive charged surface: 349.867	Negative charged surface: 286.366	Volume: 380.75
Hydrophobic surface: 514.104	Hydrophilic surface: 122.129

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.