MMsINC Database Search


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MMsINC code: MMs03156472

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21N3O4S/c1-16-15-22(19-7-9-20(10-8-19)24(25)26)12-13-23(16)29(27,28)21-11-6-17-4-2-3-5-18(17)14-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.017 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.16435	SlogP: 3.6474	Reactive groups: 0

Topological Properties
Globularity: 0.0491485	Sterimol/B1: 2.39878	Sterimol/B2: 3.62794	Sterimol/B3: 4.23482
Sterimol/B4: 6.3366	Sterimol/L: 20.1009

Surface and Volume Properties
Accessible surface: 628.465	Positive charged surface: 314.043	Negative charged surface: 303.413	Volume: 365.25
Hydrophobic surface: 477.809	Hydrophilic surface: 150.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.