MMsINC Database Search


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MMsINC code: MMs02051909

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1(=O)(=O)CC2N(c3cc(C)c(cc3)C)C(=O)N(C2C1)c1ccc([N+](=O)[O-]
)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.895 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -5.18699	SlogP: 2.82384	Reactive groups: 0

Topological Properties
Globularity: 0.0313612	Sterimol/B1: 3.05939	Sterimol/B2: 4.00477	Sterimol/B3: 4.63445
Sterimol/B4: 7.47016	Sterimol/L: 17.574

Surface and Volume Properties
Accessible surface: 602.14	Positive charged surface: 281.115	Negative charged surface: 321.025	Volume: 342.75
Hydrophobic surface: 420.946	Hydrophilic surface: 181.194

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.