MMsINC Database Search


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MMsINC code: MMs00786687

Type: Ionized
Formula: C₉H₁₁N₂O₅S+

SMILES:

S1(OC(C([NH3+])CO1)c1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/p+1/t8-,9-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3291 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: -2.73425	SlogP: -0.0326	Reactive groups: 0

Topological Properties
Globularity: 0.150415	Sterimol/B1: 2.44368	Sterimol/B2: 3.82513	Sterimol/B3: 4.31162
Sterimol/B4: 4.872	Sterimol/L: 12.5564

Surface and Volume Properties
Accessible surface: 417.708	Positive charged surface: 237.509	Negative charged surface: 180.199	Volume: 207.5
Hydrophobic surface: 193.819	Hydrophilic surface: 223.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs00786686
CHEMBRIDGE-ZINC04784980