MMsINC Database Search


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MMsINC code: MMs02783517

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc(cc1)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O4S/c1-2-16-7-9-17(10-8-16)15-20-11-13-21(14-12-20)27(25,26)19-6-4-3-5-18(19)22(23)24/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4018 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.89244	SlogP: 2.93007	Reactive groups: 0

Topological Properties
Globularity: 0.0683489	Sterimol/B1: 3.60143	Sterimol/B2: 3.87459	Sterimol/B3: 4.3648
Sterimol/B4: 5.3916	Sterimol/L: 19.3016

Surface and Volume Properties
Accessible surface: 625.655	Positive charged surface: 369.908	Negative charged surface: 255.746	Volume: 355
Hydrophobic surface: 486.206	Hydrophilic surface: 139.449

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

MMs02783518
PUBCHEM-ZINC01175657