MMsINC Database Search


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MMsINC code: MMs02109360

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₂S+

SMILES:

Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C[NH+]2CCCC2)cc1

InChI:

InChI=1/C17H17ClN2O2S/c18-14-4-6-15(7-5-14)23-17-8-3-13(11-16(17)20(21)22)12-19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1638 kcal/mol

Physical Properties
Molecular Weight: 349.862 g/mol	logS: -6.1541	SlogP: 3.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0723607	Sterimol/B1: 3.77909	Sterimol/B2: 4.46157	Sterimol/B3: 4.49641
Sterimol/B4: 4.84608	Sterimol/L: 17.6791

Surface and Volume Properties
Accessible surface: 588.87	Positive charged surface: 309.369	Negative charged surface: 279.501	Volume: 319.875
Hydrophobic surface: 460.522	Hydrophilic surface: 128.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02109359
KEYORGANICS-ZINC01406212