MMsINC Database Search


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MMsINC code: MMs00546050

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.038 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.59365	SlogP: 2.72254	Reactive groups: 0

Topological Properties
Globularity: 0.131365	Sterimol/B1: 2.96057	Sterimol/B2: 4.11209	Sterimol/B3: 4.83574
Sterimol/B4: 7.32761	Sterimol/L: 14.5597

Surface and Volume Properties
Accessible surface: 599.042	Positive charged surface: 324.322	Negative charged surface: 274.719	Volume: 337.125
Hydrophobic surface: 449.964	Hydrophilic surface: 149.078

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.