MMsINC Database Search


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MMsINC code: MMs01273751

Type: Neutral
Formula: C₁₉H₂₃N₃O₇S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)c1ccc(OCC)cc1
)C

InChI:

InChI=1/C19H23N3O7S/c1-5-29-16-9-6-14(7-10-16)21(30(4,26)27)13(2)19(23)20-17-12-15(22(24)25)8-11-18(17)28-3/h6-13H,5H2,1-4H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.559 kcal/mol

Physical Properties
Molecular Weight: 437.473 g/mol	logS: -4.84028	SlogP: 2.7953	Reactive groups: 0

Topological Properties
Globularity: 0.128795	Sterimol/B1: 2.91161	Sterimol/B2: 3.07607	Sterimol/B3: 5.45412
Sterimol/B4: 10.2909	Sterimol/L: 16.9547

Surface and Volume Properties
Accessible surface: 684.94	Positive charged surface: 402.434	Negative charged surface: 282.506	Volume: 383.25
Hydrophobic surface: 476.686	Hydrophilic surface: 208.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.