MMsINC Database Search


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MMsINC code: MMs03150701

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1

InChI:

InChI=1/C18H27N3O4S/c1-14-5-9-19(10-6-14)17-4-3-16(13-18(17)21(22)23)26(24,25)20-11-7-15(2)8-12-20/h3-4,13-15H,5-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.716 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -4.55482	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.110301	Sterimol/B1: 3.81973	Sterimol/B2: 3.8439	Sterimol/B3: 5.29648
Sterimol/B4: 6.41743	Sterimol/L: 16.0405

Surface and Volume Properties
Accessible surface: 600.809	Positive charged surface: 399.304	Negative charged surface: 201.505	Volume: 353.25
Hydrophobic surface: 429.235	Hydrophilic surface: 171.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.