MMsINC Database Search


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MMsINC code: MMs02163751

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2545 kcal/mol

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

Topological Properties
Globularity: 0.152374	Sterimol/B1: 2.27142	Sterimol/B2: 2.40295	Sterimol/B3: 5.27473
Sterimol/B4: 6.34168	Sterimol/L: 14.0197

Surface and Volume Properties
Accessible surface: 496.208	Positive charged surface: 252.6	Negative charged surface: 243.608	Volume: 264.5
Hydrophobic surface: 277.496	Hydrophilic surface: 218.712

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

search links for this molecule:

Parent related molecule:

MMs02163750
MAYBRIDGE-ZINC04300119