MMsINC Database Search


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MMsINC code: MMs03326746

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1cc(N)ccc1)c1ccccc1

InChI:

InChI=1/C14H15N3O2S/c1-11(12-6-5-7-13(15)10-12)16-17-20(18,19)14-8-3-2-4-9-14/h2-10,17H,15H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.93 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.53968	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.093852	Sterimol/B1: 2.10865	Sterimol/B2: 2.89967	Sterimol/B3: 5.29623
Sterimol/B4: 7.26575	Sterimol/L: 14.7148

Surface and Volume Properties
Accessible surface: 515.117	Positive charged surface: 278.185	Negative charged surface: 236.931	Volume: 264.5
Hydrophobic surface: 368.172	Hydrophilic surface: 146.945

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.