MMsINC Database Search


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MMsINC code: MMs02776689

Type: Neutral
Formula: C₂₂H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)
cc1

InChI:

InChI=1/C22H21N3O5S/c1-16-7-8-18(15-21(16)25(27)28)22(26)24-19-9-11-20(12-10-19)31(29,30)23-14-13-17-5-3-2-4-6-17/h2-12,15,23H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4449 kcal/mol

Physical Properties
Molecular Weight: 439.492 g/mol	logS: -5.97292	SlogP: 3.67649	Reactive groups: 0

Topological Properties
Globularity: 0.0321151	Sterimol/B1: 3.42248	Sterimol/B2: 3.70683	Sterimol/B3: 3.82259
Sterimol/B4: 8.33724	Sterimol/L: 20.4911

Surface and Volume Properties
Accessible surface: 722.207	Positive charged surface: 352.586	Negative charged surface: 369.62	Volume: 391.75
Hydrophobic surface: 527.398	Hydrophilic surface: 194.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.