MMsINC Database Search


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MMsINC code: MMs00324723

Type: Neutral
Formula: C₁₈H₂₁N₃O₆S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1ccc(OC)cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H21N3O6S/c1-4-19-18(22)12-20(14-6-8-15(27-3)9-7-14)28(25,26)16-10-5-13(2)17(11-16)21(23)24/h5-11H,4,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4741 kcal/mol

Physical Properties
Molecular Weight: 407.447 g/mol	logS: -4.62316	SlogP: 2.24322	Reactive groups: 0

Topological Properties
Globularity: 0.213356	Sterimol/B1: 2.30168	Sterimol/B2: 2.69152	Sterimol/B3: 6.82069
Sterimol/B4: 10.1918	Sterimol/L: 15.3949

Surface and Volume Properties
Accessible surface: 624.035	Positive charged surface: 373.861	Negative charged surface: 250.174	Volume: 358.375
Hydrophobic surface: 444.239	Hydrophilic surface: 179.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.