MMsINC Database Search


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MMsINC code: MMs03156439

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O4S/c1-15-13-19(17-7-9-18(10-8-17)21(22)23)11-12-20(15)26(24,25)14-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.832 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.23051	SlogP: 2.9017	Reactive groups: 0

Topological Properties
Globularity: 0.029335	Sterimol/B1: 2.33387	Sterimol/B2: 2.92982	Sterimol/B3: 3.56036
Sterimol/B4: 5.91843	Sterimol/L: 19.9182

Surface and Volume Properties
Accessible surface: 597.511	Positive charged surface: 322.803	Negative charged surface: 274.708	Volume: 336.375
Hydrophobic surface: 449.66	Hydrophilic surface: 147.851

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.