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ENAMINE-ZINC05687541

MMsINC code: MMs01632728

Type: Ionized
Formula: C₁₆H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(NC2CCCc3c2cccc3)cc1

InChI:

InChI=1/C16H16N3O4S/c17-24(22,23)12-8-9-15(16(10-12)19(20)21)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14,18H,3,5,7H2,(H-,17,22,23)/q-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7171 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -4.89133	SlogP: 3.15137	Reactive groups: 0

Topological Properties
Globularity: 0.0770396	Sterimol/B1: 2.9401	Sterimol/B2: 3.02457	Sterimol/B3: 4.76501
Sterimol/B4: 6.95617	Sterimol/L: 15.5636

Surface and Volume Properties
Accessible surface: 553.435	Positive charged surface: 257.021	Negative charged surface: 296.414	Volume: 298.5
Hydrophobic surface: 375.681	Hydrophilic surface: 177.754

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

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:

MMs01632727
ENAMINE-ZINC05687541