MMsINC Database Search


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MMsINC code: MMs02589799

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H22N2O4S/c1-15-10-12-20(13-11-15)26(24,25)19-8-4-17(5-9-19)14-16-2-6-18(7-3-16)21(22)23/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4868 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -5.47442	SlogP: 3.60617	Reactive groups: 0

Topological Properties
Globularity: 0.0508613	Sterimol/B1: 3.62473	Sterimol/B2: 3.62554	Sterimol/B3: 3.89401
Sterimol/B4: 4.07728	Sterimol/L: 19.4039

Surface and Volume Properties
Accessible surface: 616.527	Positive charged surface: 345.166	Negative charged surface: 271.361	Volume: 342.25
Hydrophobic surface: 460.857	Hydrophilic surface: 155.67

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.