MMsINC Database Search


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MMsINC code: MMs02163749

Type: Ionized
Formula: C₁₂H₁₆N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C12H16N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(21(13,18)19)5-12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3,(H-,13,18,19)/q-1/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3961 kcal/mol

Physical Properties
Molecular Weight: 314.342 g/mol	logS: -3.29942	SlogP: 1.18	Reactive groups: 0

Topological Properties
Globularity: 0.115189	Sterimol/B1: 2.30884	Sterimol/B2: 3.32339	Sterimol/B3: 4.22837
Sterimol/B4: 7.14325	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 510.234	Positive charged surface: 262.504	Negative charged surface: 247.73	Volume: 265.5
Hydrophobic surface: 287.216	Hydrophilic surface: 223.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs02163748
MAYBRIDGE-ZINC04300118