MMsINC Database Search


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MMsINC code: MMs00325997

Type: Ionized
Formula: C₁₁H₁₈ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1

InChI:

InChI=1/C11H17ClN2O2S/c1-14(2)9-3-8-13-17(15,16)11-6-4-10(12)5-7-11/h4-7,13H,3,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.03869 kcal/mol

Physical Properties
Molecular Weight: 277.796 g/mol	logS: -2.03242	SlogP: 0.1529	Reactive groups: 0

Topological Properties
Globularity: 0.0915771	Sterimol/B1: 3.1557	Sterimol/B2: 3.38871	Sterimol/B3: 4.15982
Sterimol/B4: 6.60498	Sterimol/L: 14.8505

Surface and Volume Properties
Accessible surface: 509.672	Positive charged surface: 318.955	Negative charged surface: 190.717	Volume: 254.625
Hydrophobic surface: 365.342	Hydrophilic surface: 144.33

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

MMs00325996
ASINEX-ZINC04322809