MMsINC Database Search


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MMsINC code: MMs00396149

Type: Ionized
Formula: C₁₂H₁₈N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C12H17N3O4S/c1-10-3-4-11(15(16)17)9-12(10)20(18,19)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5634 kcal/mol

Physical Properties
Molecular Weight: 300.359 g/mol	logS: -2.27148	SlogP: -0.57778	Reactive groups: 0

Topological Properties
Globularity: 0.126552	Sterimol/B1: 2.07612	Sterimol/B2: 3.19612	Sterimol/B3: 4.65956
Sterimol/B4: 8.18291	Sterimol/L: 13.5885

Surface and Volume Properties
Accessible surface: 491.996	Positive charged surface: 298.754	Negative charged surface: 193.242	Volume: 264.75
Hydrophobic surface: 306.207	Hydrophilic surface: 185.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00396148
ASINEX-ZINC04891883