MMsINC Database Search


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MMsINC code: MMs01633998

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccc(cc2)C(=O)C)c
c1

InChI:

InChI=1/C19H21N3O5S/c1-14(23)15-3-5-16(6-4-15)20-9-11-21(12-10-20)18-8-7-17(28(2,26)27)13-19(18)22(24)25/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.679 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.42607	SlogP: 2.5275	Reactive groups: 0

Topological Properties
Globularity: 0.0465604	Sterimol/B1: 3.73749	Sterimol/B2: 3.80082	Sterimol/B3: 4.18186
Sterimol/B4: 4.81175	Sterimol/L: 20.6109

Surface and Volume Properties
Accessible surface: 630.214	Positive charged surface: 339.683	Negative charged surface: 290.531	Volume: 350.75
Hydrophobic surface: 437.134	Hydrophilic surface: 193.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.