MMsINC Database Search


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MMsINC code: MMs02109356

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₃S+

SMILES:

Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C17H17ClN2O3S/c18-14-2-4-15(5-3-14)24-17-6-1-13(11-16(17)20(21)22)12-19-7-9-23-10-8-19/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4926 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -5.8932	SlogP: 3.0809	Reactive groups: 0

Topological Properties
Globularity: 0.134939	Sterimol/B1: 3.15538	Sterimol/B2: 5.5121	Sterimol/B3: 5.70189
Sterimol/B4: 6.27201	Sterimol/L: 15.0307

Surface and Volume Properties
Accessible surface: 597.567	Positive charged surface: 321.006	Negative charged surface: 276.562	Volume: 326.25
Hydrophobic surface: 458.763	Hydrophilic surface: 138.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02109355
KEYORGANICS-ZINC01406209