MMsINC Database Search


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MMsINC code: MMs02725428

Type: Neutral
Formula: C₂₁H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)c
c1

InChI:

InChI=1/C21H19N3O5S/c1-23(15-16-6-3-2-4-7-16)30(28,29)20-12-10-18(11-13-20)22-21(25)17-8-5-9-19(14-17)24(26)27/h2-14H,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5087 kcal/mol

Physical Properties
Molecular Weight: 425.465 g/mol	logS: -5.82656	SlogP: 3.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0316941	Sterimol/B1: 2.02482	Sterimol/B2: 3.29469	Sterimol/B3: 4.35934
Sterimol/B4: 7.3666	Sterimol/L: 21.6801

Surface and Volume Properties
Accessible surface: 668.304	Positive charged surface: 335.767	Negative charged surface: 332.537	Volume: 376
Hydrophobic surface: 495.209	Hydrophilic surface: 173.095

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: 1

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Ions/Tautomers related molecules: no related molecules available.