MMsINC Database Search


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MMsINC code: MMs00554554

Type: Ionized
Formula: C₁₅H₂₃N₄O₄S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C15H22N4O4S/c1-16-8-10-17(11-9-16)14-5-4-13(19(20)21)12-15(14)24(22,23)18-6-2-3-7-18/h4-5,12H,2-3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4347 kcal/mol

Physical Properties
Molecular Weight: 355.439 g/mol	logS: -2.5908	SlogP: -0.286	Reactive groups: 0

Topological Properties
Globularity: 0.158255	Sterimol/B1: 3.73925	Sterimol/B2: 4.57533	Sterimol/B3: 4.60401
Sterimol/B4: 7.03977	Sterimol/L: 13.9772

Surface and Volume Properties
Accessible surface: 544.232	Positive charged surface: 374.937	Negative charged surface: 169.295	Volume: 320.75
Hydrophobic surface: 366.305	Hydrophilic surface: 177.927

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:

MMs00554553
CHEMBLOCK-ZINC04498691