MMsINC Database Search


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MMsINC code: MMs01233556

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\1/c2c(N(CC)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C16H15N3O3S/c1-2-19-14-11-7-6-10-13(14)15(16(19)20)17-18-23(21,22)12-8-4-3-5-9-12/h3-11,18H,2H2,1H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3915 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -4.38359	SlogP: 1.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0816098	Sterimol/B1: 2.84536	Sterimol/B2: 4.02529	Sterimol/B3: 4.40503
Sterimol/B4: 7.77628	Sterimol/L: 14.5244

Surface and Volume Properties
Accessible surface: 560.39	Positive charged surface: 295.28	Negative charged surface: 265.111	Volume: 293.5
Hydrophobic surface: 416.302	Hydrophilic surface: 144.088

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.