MMsINC Database Search


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MMsINC code: MMs00077315

Type: Ionized
Formula: C₁₂H₁₈ClN₂O₂S+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(S(=O)(=O)C)CC1

InChI:

InChI=1/C12H17ClN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9441 kcal/mol

Physical Properties
Molecular Weight: 289.807 g/mol	logS: -1.99911	SlogP: 0.2665	Reactive groups: 0

Topological Properties
Globularity: 0.128431	Sterimol/B1: 2.81645	Sterimol/B2: 2.98411	Sterimol/B3: 4.70582
Sterimol/B4: 5.2826	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 501.256	Positive charged surface: 286.477	Negative charged surface: 214.779	Volume: 261.625
Hydrophobic surface: 407.658	Hydrophilic surface: 93.598

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

search links for this molecule:

Parent related molecule:

MMs00077314
ASINEX-ZINC00115834