MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02754509

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H20ClN3O3S/c1-3-21(4-2)25(23,24)16-11-9-15(10-12-16)20-17(22)19-14-7-5-13(18)6-8-14/h5-12H,3-4H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8189 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -4.55432	SlogP: 4.0145	Reactive groups: 0

Topological Properties
Globularity: 0.0514684	Sterimol/B1: 2.43109	Sterimol/B2: 2.6984	Sterimol/B3: 5.10253
Sterimol/B4: 6.39376	Sterimol/L: 19.1899

Surface and Volume Properties
Accessible surface: 620.23	Positive charged surface: 333.637	Negative charged surface: 286.593	Volume: 341.875
Hydrophobic surface: 468.122	Hydrophilic surface: 152.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.