MMsINC Database Search


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MMsINC code: MMs00187538

Type: Neutral
Formula: C₂₃H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)c1cc([N+](=O)[O-])ccc1)c1
ccccc1

InChI:

InChI=1/C23H23N3O5S/c1-17(2)18-11-13-19(14-12-18)24-23(27)16-25(20-7-6-8-21(15-20)26(28)29)32(30,31)22-9-4-3-5-10-22/h3-15,17H,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.733 kcal/mol

Physical Properties
Molecular Weight: 453.519 g/mol	logS: -7.41332	SlogP: 4.5522	Reactive groups: 0

Topological Properties
Globularity: 0.139778	Sterimol/B1: 4.13664	Sterimol/B2: 5.2734	Sterimol/B3: 5.75793
Sterimol/B4: 6.2907	Sterimol/L: 17.2128

Surface and Volume Properties
Accessible surface: 701.59	Positive charged surface: 369.758	Negative charged surface: 331.832	Volume: 411.125
Hydrophobic surface: 496.545	Hydrophilic surface: 205.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.