MMsINC Database Search


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MMsINC code: MMs00311649

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([N+](=O)[O-])c(NCCCC)cc1

InChI:

InChI=1/C15H23N3O4S/c1-2-3-9-16-14-8-7-13(12-15(14)18(19)20)23(21,22)17-10-5-4-6-11-17/h7-8,12,16H,2-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6962 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -3.68348	SlogP: 2.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0529729	Sterimol/B1: 2.97026	Sterimol/B2: 3.46179	Sterimol/B3: 5.08948
Sterimol/B4: 6.82767	Sterimol/L: 18.0167

Surface and Volume Properties
Accessible surface: 585.083	Positive charged surface: 371.654	Negative charged surface: 213.429	Volume: 313.375
Hydrophobic surface: 426.148	Hydrophilic surface: 158.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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.