MMsINC Database Search


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MMsINC code: MMs03174492

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(/CC)\c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H17N3O2S/c1-2-15(12-6-4-3-5-7-12)17-18-21(19,20)14-10-8-13(16)9-11-14/h3-11,18H,2,16H2,1H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.658 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.74145	SlogP: 2.3614	Reactive groups: 0

Topological Properties
Globularity: 0.125883	Sterimol/B1: 2.52336	Sterimol/B2: 4.01298	Sterimol/B3: 4.66786
Sterimol/B4: 7.76533	Sterimol/L: 14.8773

Surface and Volume Properties
Accessible surface: 547.533	Positive charged surface: 306.514	Negative charged surface: 241.019	Volume: 281.125
Hydrophobic surface: 388.362	Hydrophilic surface: 159.171

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.