MMsINC Database Search


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MMsINC code: MMs01228308

Type: Ionized
Formula: C₁₀H₁₄ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C10H13ClN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6613 kcal/mol

Physical Properties
Molecular Weight: 261.753 g/mol	logS: -1.92412	SlogP: -0.0923	Reactive groups: 0

Topological Properties
Globularity: 0.190784	Sterimol/B1: 2.43322	Sterimol/B2: 4.09743	Sterimol/B3: 4.47693
Sterimol/B4: 4.86595	Sterimol/L: 12.5889

Surface and Volume Properties
Accessible surface: 440.202	Positive charged surface: 258.829	Negative charged surface: 181.373	Volume: 224.75
Hydrophobic surface: 317.812	Hydrophilic surface: 122.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01228307
ENAMINE-ZINC00309238