MMsINC Database Search


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MMsINC code: MMs00272392

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N(CC)CC)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O5S/c1-3-19(4-2)18(22)14-20(15-9-8-10-16(13-15)21(23)24)27(25,26)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4143 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -4.63353	SlogP: 2.6585	Reactive groups: 0

Topological Properties
Globularity: 0.294859	Sterimol/B1: 2.82987	Sterimol/B2: 3.254	Sterimol/B3: 6.7296
Sterimol/B4: 8.77112	Sterimol/L: 13.4983

Surface and Volume Properties
Accessible surface: 606.985	Positive charged surface: 315.787	Negative charged surface: 291.198	Volume: 348.5
Hydrophobic surface: 416.596	Hydrophilic surface: 190.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.