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MMsINC code: MMs03951564

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1cc(ccc1)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1

InChI:

InChI=1/C17H18ClN3O4S/c18-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)26(24,25)17-7-2-1-6-16(17)21(22)23/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.175 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.63759	SlogP: 3.0211	Reactive groups: 0

Topological Properties
Globularity: 0.118888	Sterimol/B1: 2.34176	Sterimol/B2: 3.56607	Sterimol/B3: 5.8349
Sterimol/B4: 6.30672	Sterimol/L: 16.0544

Surface and Volume Properties
Accessible surface: 597.225	Positive charged surface: 297.724	Negative charged surface: 299.501	Volume: 333.375
Hydrophobic surface: 483.131	Hydrophilic surface: 114.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03951565
VITASM-ZINC02765121