MMsINC Database Search


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MMsINC code: MMs01440569

Type: Neutral
Formula: C₁₅H₁₉N₃O₄S

SMILES:

S(CC(=O)NC1CCCCC1)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C15H19N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7057 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -5.09234	SlogP: 2.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0271541	Sterimol/B1: 3.02628	Sterimol/B2: 3.3103	Sterimol/B3: 3.42887
Sterimol/B4: 6.74261	Sterimol/L: 18.4697

Surface and Volume Properties
Accessible surface: 567.879	Positive charged surface: 338.752	Negative charged surface: 229.126	Volume: 297.875
Hydrophobic surface: 331.996	Hydrophilic surface: 235.883

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