MMsINC Database Search


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MMsINC code: MMs00554553

Type: Neutral
Formula: C₁₅H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.838 kcal/mol

Physical Properties
Molecular Weight: 354.431 g/mol	logS: -2.61519	SlogP: 1.1311	Reactive groups: 0

Topological Properties
Globularity: 0.181154	Sterimol/B1: 3.21449	Sterimol/B2: 3.32724	Sterimol/B3: 4.45646
Sterimol/B4: 7.42044	Sterimol/L: 14.3113

Surface and Volume Properties
Accessible surface: 531.435	Positive charged surface: 347.931	Negative charged surface: 183.504	Volume: 312.5
Hydrophobic surface: 387.011	Hydrophilic surface: 144.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00554554
CHEMBLOCK-ZINC04498691