MMsINC Database Search


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MMsINC code: MMs00356937

Type: Neutral
Formula: C₁₁H₁₂N₂O₄S

SMILES:

S=C(N1CCOCC1)c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C11H12N2O4S/c14-10-2-1-8(7-9(10)13(15)16)11(18)12-3-5-17-6-4-12/h1-2,7,14H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.158 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -3.61668	SlogP: 1.3081	Reactive groups: 0

Topological Properties
Globularity: 0.110907	Sterimol/B1: 2.87109	Sterimol/B2: 3.01777	Sterimol/B3: 4.53612
Sterimol/B4: 5.7676	Sterimol/L: 13.295

Surface and Volume Properties
Accessible surface: 445.895	Positive charged surface: 251.381	Negative charged surface: 194.513	Volume: 227.625
Hydrophobic surface: 253.401	Hydrophilic surface: 192.494

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.