MMsINC Database Search


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MMsINC code: MMs02909846

Type: Neutral
Formula: C₁₈H₁₈N₄O₇S

SMILES:

S(=O)(=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+
](=O)[O-]

InChI:

InChI=1/C18H18N4O7S/c23-18(20-10-8-19(9-11-20)14-4-2-1-3-5-14)13-30(28,29)17-7-6-15(21(24)25)12-16(17)22(26)27/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.358 kcal/mol

Physical Properties
Molecular Weight: 434.429 g/mol	logS: -5.0432	SlogP: 1.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0551255	Sterimol/B1: 3.25379	Sterimol/B2: 3.62365	Sterimol/B3: 4.20669
Sterimol/B4: 6.53599	Sterimol/L: 19.3572

Surface and Volume Properties
Accessible surface: 635.286	Positive charged surface: 302.318	Negative charged surface: 332.968	Volume: 351.75
Hydrophobic surface: 411.51	Hydrophilic surface: 223.776

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.