MMsINC Database Search


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MMsINC code: MMs00291346

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

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

InChI:

InChI=1/C18H20N4O5S/c1-14(23)19-15-2-8-18(9-3-15)28(26,27)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.283 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -4.16871	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0374154	Sterimol/B1: 2.48789	Sterimol/B2: 3.14468	Sterimol/B3: 4.88062
Sterimol/B4: 5.60156	Sterimol/L: 21.4901

Surface and Volume Properties
Accessible surface: 630.466	Positive charged surface: 342.139	Negative charged surface: 288.327	Volume: 348.5
Hydrophobic surface: 432.99	Hydrophilic surface: 197.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.