MMsINC Database Search


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MMsINC code: MMs02037096

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S1(=O)(=O)CC2N(c3ccc(cc3)C)C(=O)N(C2C1)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C18H17N3O5S/c1-12-2-4-13(5-3-12)19-16-10-27(25,26)11-17(16)20(18(19)22)14-6-8-15(9-7-14)21(23)24/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.683 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -4.71307	SlogP: 2.51542	Reactive groups: 0

Topological Properties
Globularity: 0.0304898	Sterimol/B1: 3.21159	Sterimol/B2: 3.31638	Sterimol/B3: 3.77902
Sterimol/B4: 8.1643	Sterimol/L: 17.6918

Surface and Volume Properties
Accessible surface: 577.537	Positive charged surface: 263.47	Negative charged surface: 314.067	Volume: 325.375
Hydrophobic surface: 397.556	Hydrophilic surface: 179.981

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.