MMsINC Database Search


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MMsINC code: MMs02510916

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1[n+]([O-])cccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O3S/c1-11-6-8-13(9-7-11)21(19,20)16-15-12(2)14-5-3-4-10-17(14)18/h3-10,16H,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.376 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.52079	SlogP: 1.33092	Reactive groups: 0

Topological Properties
Globularity: 0.119739	Sterimol/B1: 2.55012	Sterimol/B2: 2.6631	Sterimol/B3: 5.46626
Sterimol/B4: 7.42716	Sterimol/L: 14.2172

Surface and Volume Properties
Accessible surface: 525.774	Positive charged surface: 267.172	Negative charged surface: 258.602	Volume: 273.875
Hydrophobic surface: 421.481	Hydrophilic surface: 104.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.