MMsINC Database Search


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MMsINC code: MMs01660281

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₄S

SMILES:

Clc1ccccc1CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]

InChI:

InChI=1/C18H20ClN3O4S/c19-16-7-3-2-6-14(16)13-20-17-9-8-15(12-18(17)22(23)24)27(25,26)21-10-4-1-5-11-21/h2-3,6-9,12,20H,1,4-5,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3408 kcal/mol

Physical Properties
Molecular Weight: 409.894 g/mol	logS: -5.14147	SlogP: 4.3013	Reactive groups: 0

Topological Properties
Globularity: 0.0719105	Sterimol/B1: 3.55459	Sterimol/B2: 3.80938	Sterimol/B3: 5.22909
Sterimol/B4: 5.92428	Sterimol/L: 18.7229

Surface and Volume Properties
Accessible surface: 628.615	Positive charged surface: 327.055	Negative charged surface: 301.56	Volume: 352.875
Hydrophobic surface: 495.918	Hydrophilic surface: 132.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.