MMsINC Database Search


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MMsINC code: MMs02051918

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1(=O)(=O)CC2N(c3ccc(cc3)CC)C(=O)N(C2C1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C19H19N3O5S/c1-2-13-3-5-14(6-4-13)20-17-11-28(26,27)12-18(17)21(19(20)23)15-7-9-16(10-8-15)22(24)25/h3-10,17-18H,2,11-12H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.828 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -5.22829	SlogP: 2.76937	Reactive groups: 0

Topological Properties
Globularity: 0.041622	Sterimol/B1: 2.5377	Sterimol/B2: 3.72605	Sterimol/B3: 4.91945
Sterimol/B4: 7.53688	Sterimol/L: 18.6385

Surface and Volume Properties
Accessible surface: 598.504	Positive charged surface: 295.874	Negative charged surface: 302.629	Volume: 344.5
Hydrophobic surface: 404.948	Hydrophilic surface: 193.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.