MMsINC Database Search


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MMsINC code: MMs00930163

Type: Ionized
Formula: C₁₅H₁₈ClN₂O₂S₂+

SMILES:

Clc1sc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C15H17ClN2O2S2/c16-14-6-7-15(21-14)22(19,20)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-7H,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0428 kcal/mol

Physical Properties
Molecular Weight: 357.906 g/mol	logS: -4.09924	SlogP: 1.7573	Reactive groups: 0

Topological Properties
Globularity: 0.156966	Sterimol/B1: 3.61908	Sterimol/B2: 4.25384	Sterimol/B3: 5.40045
Sterimol/B4: 5.67476	Sterimol/L: 14.0904

Surface and Volume Properties
Accessible surface: 561.963	Positive charged surface: 291.278	Negative charged surface: 270.685	Volume: 313.5
Hydrophobic surface: 481.199	Hydrophilic surface: 80.764

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:

MMs00930162
CHEMDIV-ZINC04164186