MMsINC Database Search


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MMsINC code: MMs01983292

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1c(cccc1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O4S/c1-14-4-3-5-15(2)18(14)19-10-12-20(13-11-19)26(24,25)17-8-6-16(7-9-17)21(22)23/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.795 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.2802	SlogP: 2.72254	Reactive groups: 0

Topological Properties
Globularity: 0.130296	Sterimol/B1: 3.41313	Sterimol/B2: 3.42818	Sterimol/B3: 3.98148
Sterimol/B4: 6.95998	Sterimol/L: 14.6377

Surface and Volume Properties
Accessible surface: 569.162	Positive charged surface: 307.343	Negative charged surface: 261.82	Volume: 335.25
Hydrophobic surface: 419.524	Hydrophilic surface: 149.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.