MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00746931

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(Cc1occc1)CCNC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C15H16N2O4S/c1-11-13(5-2-6-14(11)17(19)20)15(18)16-7-9-22-10-12-4-3-8-21-12/h2-6,8H,7,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9907 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.99306	SlogP: 3.42582	Reactive groups: 0

Topological Properties
Globularity: 0.0187666	Sterimol/B1: 1.969	Sterimol/B2: 3.04128	Sterimol/B3: 3.50222
Sterimol/B4: 6.8455	Sterimol/L: 19.8551

Surface and Volume Properties
Accessible surface: 566.73	Positive charged surface: 294.494	Negative charged surface: 272.236	Volume: 287.375
Hydrophobic surface: 415.908	Hydrophilic surface: 150.822

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.