MMsINC Database Search


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MMsINC code: MMs00550598

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NCCc2ccccc2)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C19H24N4O4S/c1-28(26,27)22-13-11-21(12-14-22)17-7-8-19(23(24)25)18(15-17)20-10-9-16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.889 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -3.76123	SlogP: 2.33097	Reactive groups: 0

Topological Properties
Globularity: 0.0555466	Sterimol/B1: 3.0214	Sterimol/B2: 3.56325	Sterimol/B3: 4.10613
Sterimol/B4: 10.4957	Sterimol/L: 16.3823

Surface and Volume Properties
Accessible surface: 665.658	Positive charged surface: 382.06	Negative charged surface: 283.598	Volume: 363
Hydrophobic surface: 505.629	Hydrophilic surface: 160.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.