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MMsINC code: MMs00058231

Type: Ionized
Formula: C₁₆H₁₈N₃O₃S+

SMILES:

S(Cc1ccccc1)CC([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.448 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -4.80395	SlogP: 2.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0443221	Sterimol/B1: 3.31794	Sterimol/B2: 3.39828	Sterimol/B3: 3.64433
Sterimol/B4: 5.63699	Sterimol/L: 19.9455

Surface and Volume Properties
Accessible surface: 600.268	Positive charged surface: 330.047	Negative charged surface: 270.221	Volume: 309.375
Hydrophobic surface: 396.999	Hydrophilic surface: 203.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00058230
APOLLO-ZINC04284647