MMsINC Database Search


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MMsINC code: MMs00157194

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H20N2O4S/c21-20(22)17-8-4-5-9-18(17)25(23,24)19-12-10-16(11-13-19)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4644 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.8602	SlogP: 3.23817	Reactive groups: 0

Topological Properties
Globularity: 0.0936622	Sterimol/B1: 3.23321	Sterimol/B2: 3.56557	Sterimol/B3: 5.1242
Sterimol/B4: 5.45539	Sterimol/L: 16.7375

Surface and Volume Properties
Accessible surface: 571.894	Positive charged surface: 308.277	Negative charged surface: 263.618	Volume: 321.875
Hydrophobic surface: 463.639	Hydrophilic surface: 108.255

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.