MMsINC Database Search


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MMsINC code: MMs01593300

Type: Ionized
Formula: C₁₂H₂₁ClN₃O₂S+

SMILES:

Clc1ncc(S(=O)(=O)NCC(C[NH+](C)C)(C)C)cc1

InChI:

InChI=1/C12H20ClN3O2S/c1-12(2,9-16(3)4)8-15-19(17,18)10-5-6-11(13)14-7-10/h5-7,15H,8-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9741 kcal/mol

Physical Properties
Molecular Weight: 306.838 g/mol	logS: -1.48908	SlogP: 0.184	Reactive groups: 0

Topological Properties
Globularity: 0.150581	Sterimol/B1: 2.94384	Sterimol/B2: 3.35308	Sterimol/B3: 4.84695
Sterimol/B4: 6.37652	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 523.299	Positive charged surface: 320.455	Negative charged surface: 202.843	Volume: 284.625
Hydrophobic surface: 355.515	Hydrophilic surface: 167.784

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

Parent related molecule:

MMs01593299
ENAMINE-ZINC05156600