MMsINC Database Search


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MMsINC code: MMs00935219

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₂S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CCc2ccncc2)cc1

InChI:

InChI=1/C17H20ClN3O2S/c18-16-1-3-17(4-2-16)24(22,23)21-13-11-20(12-14-21)10-7-15-5-8-19-9-6-15/h1-6,8-9H,7,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4154 kcal/mol

Physical Properties
Molecular Weight: 366.893 g/mol	logS: -2.6263	SlogP: 0.86687	Reactive groups: 0

Topological Properties
Globularity: 0.137692	Sterimol/B1: 2.66038	Sterimol/B2: 5.08577	Sterimol/B3: 5.57142
Sterimol/B4: 6.09721	Sterimol/L: 15.029

Surface and Volume Properties
Accessible surface: 591.233	Positive charged surface: 361.142	Negative charged surface: 230.092	Volume: 336.75
Hydrophobic surface: 487.017	Hydrophilic surface: 104.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00935218
CHEMDIV-ZINC04418025