MMsINC Database Search


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MMsINC code: MMs02319721

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

s1c2cc([N+](=O)[O-])ccc2nc1OCCCC

InChI:

InChI=1/C11H12N2O3S/c1-2-3-6-16-11-12-9-5-4-8(13(14)15)7-10(9)17-11/h4-5,7H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3568 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -4.55654	SlogP: 3.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0121415	Sterimol/B1: 2.37501	Sterimol/B2: 2.37533	Sterimol/B3: 3.70815
Sterimol/B4: 4.58705	Sterimol/L: 16.8196

Surface and Volume Properties
Accessible surface: 468.048	Positive charged surface: 246.306	Negative charged surface: 221.743	Volume: 224.25
Hydrophobic surface: 330.973	Hydrophilic surface: 137.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.